K2Mg2Sb2

MatHub2d-1805-K2Mg2Sb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.95
Free energy (eV) -16.603
Free energy / atom (eV) -2.767

Lattice Parameters (basic)

a, b, c (Å): 4.738 4.738 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.769 4.769 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

K2Mg2Sb2
Property Value
Band gap 0.95 eV
E-fermi -0.648 eV
Vacuum level 1.268 eV
VBM -0.866 eV
CBM 0.085 eV
Work function 1.917 eV
Direct gap Yes

Density of States (DOS)

K2Mg2Sb2



Electronic band structure with SOC (PBE+SOC)

K2Mg2Sb2
Property Value
Band gap 0.78 eV
E-fermi -0.414 eV
VBM -0.672 eV
CBM 0.104 eV
Free energy (eV) -16.730
Free energy / atom (eV) -2.788

Vacuum potential

K2Mg2Sb2
Property Value
Band gap 0.95 eV
E-fermi -0.648 eV
Vacuum level 1.268 eV
VBM -0.866 eV
CBM 0.085 eV
Work function 1.917 eV

Elastic constant

Cij (N/m) xx yy xy
xx 45.535 1.905 0.000
yy 1.905 45.535 0.000
xy 0.000 0.000 15.488
Phonon mode at Γ point (THz)
-0.003
-0.001
-0.001
2.027
2.027
2.601
3.082
3.082
3.116
3.132
3.132
3.373
5.515
5.515
5.846
6.808
6.808
7.982

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-9002