material

GeSe

ID:

mp-10759

DOI:

10.17188/1187340


Tags: Germanium selenide (1/1) - HT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.211 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.010 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.54 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
GeSe
Band Gap
0.058 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.002 222.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 288.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 32.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.003 64.2
BN (mp-984) <1 0 1> <1 1 0> 0.006 181.6
Ni (mp-23) <1 0 0> <1 0 0> 0.006 160.5
C (mp-66) <1 0 0> <1 0 0> 0.014 64.2
Au (mp-81) <1 1 0> <1 1 0> 0.020 272.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.020 222.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.024 222.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.026 222.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.028 181.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.035 166.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.040 288.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.041 55.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.043 288.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.043 45.4
CdS (mp-672) <1 0 0> <1 1 0> 0.047 317.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.050 32.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.057 224.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.059 224.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.064 64.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.065 90.8
Ag (mp-124) <1 1 0> <1 1 0> 0.066 272.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.073 136.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.073 96.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.073 222.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.078 45.4
C (mp-48) <0 0 1> <1 0 0> 0.079 256.8
Al (mp-134) <1 1 1> <1 0 0> 0.079 224.7
C (mp-48) <1 0 1> <1 0 0> 0.083 256.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.089 32.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.096 317.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.097 166.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.100 317.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.119 333.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.123 222.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.129 166.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.132 64.2
Al (mp-134) <1 1 0> <1 1 0> 0.137 45.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.138 272.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.140 128.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.150 160.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.154 160.5
Al (mp-134) <1 0 0> <1 0 0> 0.158 32.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.172 160.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.174 160.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.174 256.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.177 256.8
InP (mp-20351) <1 0 0> <1 0 0> 0.180 288.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 8 8 0 0 0
8 159 8 0 0 0
8 8 159 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
6.3 -0.3 -0.3 0 0 0
-0.3 6.3 -0.3 0 0 0
-0.3 -0.3 6.3 0 0 0
0 0 0 32.3 0 0
0 0 0 0 32.3 0
0 0 0 0 0 32.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ge_d Se
Final Energy/Atom
-4.2668 eV
Corrected Energy
-8.5335 eV
-8.5335 eV = -8.5335 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53906

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)