material

GePtSe

ID:

mp-20817

DOI:

10.17188/1196021


Tags: Platinum germanium selenide (1/1/1)

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
NM
Formation Energy / Atom
-0.555 eV

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

Energy Above Hull / Atom
0.000 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
10.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.336 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 822 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.013 296.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.019 296.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.023 258.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.023 258.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.036 258.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.036 258.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.043 194.2
Ge (mp-32) <1 0 0> <0 0 1> 0.056 296.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.058 148.4
Cu (mp-30) <1 1 0> <0 1 1> 0.058 316.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.060 258.9
Si (mp-149) <1 0 0> <0 0 1> 0.064 148.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.066 258.9
Mg (mp-153) <1 1 0> <0 1 1> 0.069 316.2
ZnO (mp-2133) <0 0 1> <0 1 1> 0.084 263.5
AlN (mp-661) <0 0 1> <0 0 1> 0.089 296.9
LiF (mp-1138) <1 1 0> <0 1 1> 0.089 210.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.092 222.6
Ni (mp-23) <1 1 0> <0 1 1> 0.099 52.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.100 194.2
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.104 258.9
Al (mp-134) <1 0 0> <0 0 1> 0.119 148.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.125 148.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.132 64.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.137 258.9
Ni (mp-23) <1 1 1> <1 1 1> 0.141 64.7
BN (mp-984) <0 0 1> <0 0 1> 0.145 259.8
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.168 210.8
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.173 158.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.181 259.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.191 194.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.198 194.2
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.201 210.8
Al (mp-134) <1 1 0> <0 1 1> 0.209 210.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.210 148.4
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.235 158.1
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.264 258.9
GaN (mp-804) <1 0 1> <0 1 1> 0.280 263.5
GaN (mp-804) <1 1 0> <0 1 1> 0.285 316.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.300 296.9
Al (mp-134) <1 1 1> <1 1 1> 0.309 194.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 1> 0.312 158.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.312 258.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.316 210.8
GaN (mp-804) <1 0 0> <0 0 1> 0.318 185.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.332 74.2
Mg (mp-153) <1 1 1> <0 0 1> 0.335 148.4
Ni (mp-23) <1 0 0> <0 1 1> 0.336 263.5
C (mp-66) <1 0 0> <0 1 1> 0.350 263.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.353 296.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 65 62 0 0 0
65 232 58 0 0 0
62 58 245 0 0 0
0 0 0 53 0 0
0 0 0 0 55 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.1 -0.9 0 0 0
-1.1 4.8 -0.9 0 0 0
-0.9 -0.9 4.5 0 0 0
0 0 0 19 0 0
0 0 0 0 18.1 0
0 0 0 0 0 18.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.27470 0.00000
0.00000 0.00000 0.00000 0.14326 0.00000 0.00000
0.29479 -0.29170 -0.00438 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.41474 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
23.77 0.00 0.00
0.00 23.11 0.00
0.00 0.00 23.68
Dielectric Tensor εij (total)
30.14 0.00 0.00
0.00 28.24 0.00
0.00 0.00 30.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
23.52
Polycrystalline dielectric constant εpoly
(total)
29.78
Refractive Index n
4.85
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbIrS (mp-9270) 0.1062 0.004 3
NiAsS (mp-3830) 0.1400 0.000 3
CoAsS (mp-16363) 0.1567 0.003 3
CoAsS (mp-4627) 0.1136 0.000 3
AsPdSe (mp-10849) 0.1370 0.000 3
Li2VSi3O8 (mp-767616) 0.5147 0.095 4
Li2Co3SnO8 (mp-765424) 0.5253 0.045 4
Li2Cr3SnO8 (mp-770200) 0.5486 0.027 4
Li2Si3NiO8 (mp-767953) 0.5170 0.082 4
CuAsPtS2 (mp-1078511) 0.4631 0.000 4
As2Pd (mp-20465) 0.1861 0.000 2
NiP2 (mp-22619) 0.1901 0.000 2
As2Pt (mp-2513) 0.1868 0.000 2
FeS2 (mp-226) 0.1841 0.007 2
MnS2 (mp-870682) 0.1875 0.190 2
Li4V2Cr3Sb3O16 (mp-775451) 0.6962 0.097 5
Li4V2Cr3Fe3O16 (mp-770523) 0.7026 0.071 5
Li4Fe3Co2Ni3O16 (mp-766922) 0.7074 0.080 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.6735 0.062 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.6721 0.079 5
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 Pt Se
Final Energy/Atom
-5.2780 eV
Corrected Energy
-63.3365 eV
-63.3365 eV = -63.3365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 822
  • 637651
  • 2595
Submitted by
User remarks:
  • Platinum germanium selenide (1/1/1)

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)