Mg2P2Se6

MatHub2d-818-Mg2P2Se6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.03
Free energy (eV) -40.926
Free energy / atom (eV) -4.093

Lattice Parameters (basic)

a, b, c (Å): 6.426 6.426 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.452 6.452 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mg2P2Se6
Property Value
Band gap 2.03 eV
E-fermi -3.784 eV
Vacuum level 1.857 eV
VBM -4.046 eV
CBM -2.015 eV
Work function 5.641 eV
Direct gap Yes

Density of States (DOS)

Mg2P2Se6



Electronic band structure with SOC (PBE+SOC)

Mg2P2Se6
Property Value
Band gap 2.02 eV
E-fermi -3.761 eV
VBM -4.037 eV
CBM -2.014 eV
Free energy (eV) -41.047
Free energy / atom (eV) -4.105

Vacuum potential

Mg2P2Se6
Property Value
Band gap 2.03 eV
E-fermi -3.784 eV
Vacuum level 1.857 eV
VBM -4.046 eV
CBM -2.015 eV
Work function 5.641 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.358 14.877 -0.000
yy 14.877 55.358 0.000
xy -0.000 0.000 20.241
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
1.265
2.243
2.243
2.950
3.126
3.126
3.533
3.533
4.039
4.039
4.123
4.134
4.650
4.650
6.013
6.013
6.171
6.278
6.445
6.445
7.457
10.113
12.626
12.626
13.016
13.016
14.265

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 54.79 54.70 -2.88 -2.81 -89.14 -93.91
electron -2.60 -2.58 257.54 260.54

Other Properties

Property Value
from where JVASP-6307