P8Se8

MatHub2d-1661-P8Se8

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.33
Free energy (eV) -72.459
Free energy / atom (eV) -4.529

Lattice Parameters (basic)

a, b, c (Å): 9.094 7.402 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 10.462 7.435 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

P8Se8
Property Value
Band gap 2.33 eV
E-fermi -3.935 eV
Vacuum level 1.396 eV
VBM -4.222 eV
CBM -1.892 eV
Work function 5.331 eV
Direct gap No

Density of States (DOS)

P8Se8



Vacuum potential

P8Se8
Property Value
Band gap 2.33 eV
E-fermi -3.935 eV
Vacuum level 1.396 eV
VBM -4.222 eV
CBM -1.892 eV
Work function 5.331 eV

Elastic constant

Cij (N/m) xx yy xy
xx 0.416 -0.053 0.000
yy -0.053 30.823 -0.000
xy 0.000 -0.000 0.268
Phonon mode at Γ point (THz)
-0.016
-0.006
-0.006
0.183
0.205
0.248
0.337
0.522
1.201
1.222
1.854
1.877
2.330
2.336
2.854
2.860
2.876
2.881
3.730
3.774
4.749
4.775
5.424
5.433
6.835
6.845
6.895
6.901
8.597
8.619
9.007
9.021
9.049
9.092
9.181
9.209
10.472
10.499
10.688
10.750
10.805
10.809
11.457
11.522
12.311
12.318
12.908
12.926

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6784