material

GeSe2

ID:

mp-10074

DOI:

10.17188/1185101

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Germanium selenide (1/2) High pressure experimental phase Germanium selenide

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
Non-magnetic
Formation Energy / Atom
-0.253 eV

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

Energy Above Hull / Atom
0.015 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
4.23 g/cm3

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

Decomposes To
GeSe2
Band Gap
1.519 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TePb (mp-19717) <1 0 0> <0 0 1> 331.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 110.6
Te2Mo (mp-602) <1 1 0> <0 0 1> 184.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 184.3
Ag (mp-124) <1 0 0> <0 0 1> 294.8
GaSe (mp-1943) <0 0 1> <0 0 1> 294.8
BN (mp-984) <0 0 1> <0 0 1> 110.6
BN (mp-984) <1 0 1> <0 0 1> 221.1
BN (mp-984) <1 1 0> <0 0 1> 258.0
BN (mp-984) <1 1 1> <1 1 1> 272.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 184.3
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 258.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 184.3
Al (mp-134) <1 0 0> <0 0 1> 147.4
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 272.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 234.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 221.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 221.1
CdTe (mp-406) <1 0 0> <1 0 0> 175.8
CdTe (mp-406) <1 1 0> <1 1 0> 248.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 294.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 294.8
SiC (mp-7631) <0 0 1> <0 0 1> 294.8
SiC (mp-7631) <1 0 0> <0 0 1> 184.3
SiC (mp-7631) <1 0 1> <0 0 1> 184.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 73.7
MgO (mp-1265) <1 0 0> <0 0 1> 36.9
MgO (mp-1265) <1 1 0> <1 0 0> 175.8
MgO (mp-1265) <1 1 1> <0 0 1> 258.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 294.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 110.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 258.0
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 272.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 248.6
AlN (mp-661) <0 0 1> <0 0 1> 294.8
AlN (mp-661) <1 0 0> <0 0 1> 110.6
AlN (mp-661) <1 1 0> <1 1 1> 272.0
C (mp-66) <1 0 0> <0 0 1> 331.7
C (mp-66) <1 1 1> <0 0 1> 110.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 147.4
GaAs (mp-2534) <1 0 0> <0 0 1> 294.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 331.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 276.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 165.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 331.7
Mg (mp-153) <0 0 1> <0 0 1> 184.3
Mg (mp-153) <1 0 0> <0 0 1> 184.3
GaN (mp-804) <0 0 1> <0 0 1> 184.3
GaN (mp-804) <1 0 0> <0 0 1> 184.3
GaN (mp-804) <1 0 1> <0 0 1> 294.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 -7 11 0 0 0
-7 25 11 0 0 0
11 11 29 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
66.7 35.7 -37.5 0 0 0
35.7 66.7 -37.5 0 0 0
-37.5 -37.5 61.4 0 0 0
0 0 0 59.5 0 0
0 0 0 0 59.5 0
0 0 0 0 0 80.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
2.33
Poisson's Ratio
0.09

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
-0.63246
0.44721
0.63246

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.96 -0.00 0.00
-0.00 6.96 -0.00
0.00 -0.00 7.49
Dielectric Tensor εij (total)
9.95 -0.00 0.00
-0.00 9.95 -0.00
0.00 -0.00 11.14
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.38
Polycrystalline dielectric constant εpoly
(total)
2.38
Refractive Index n
1.54
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeS4 (mp-675437) 0.6273 0.140 3
GaPS4 (mp-30979) 0.6474 0.000 3
GaCuI4 (mp-29403) 0.4087 0.000 3
AlCuCl4 (mp-28020) 0.5107 0.000 3
GaCuCl4 (mp-29362) 0.4944 0.000 3
SnS2 (mvc-7051) 0.2012 0.067 2
BiS2 (mvc-7058) 0.1894 0.441 2
SiS2 (mp-7583) 0.2178 0.052 2
GeS2 (mp-7582) 0.0983 0.021 2
CeSe2 (mp-1080260) 0.2328 0.531 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d Se
Final Energy/Atom
-4.1204 eV
Corrected Energy
-49.4451 eV
-49.4451 eV = -49.4451 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50761
  • 637859
  • 90957
  • 90956
Submitted by
User remarks:
  • High pressure experimental phase
  • Germanium selenide

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)