material

InAgSe2

ID:

mp-20554

DOI:

10.17188/1195704


Tags: Silver indium 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
Unknown
Formation Energy / Atom
-0.431 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
5.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.011 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 ↑ ↓

  • 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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 38.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 309.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.001 38.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 154.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 38.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.008 298.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.008 309.3
C (mp-66) <1 1 0> <0 0 1> 0.009 270.7
AlN (mp-661) <0 0 1> <0 0 1> 0.011 270.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.012 116.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.018 309.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.018 309.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.020 309.3
Ag (mp-124) <1 0 0> <0 0 1> 0.023 154.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.023 193.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.027 38.7
C (mp-48) <1 0 1> <1 0 0> 0.027 298.7
Cu (mp-30) <1 1 1> <1 1 1> 0.032 112.5
BN (mp-984) <0 0 1> <1 0 0> 0.033 298.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 348.0
Mg (mp-153) <0 0 1> <0 0 1> 0.035 309.3
AlN (mp-661) <1 0 0> <1 0 1> 0.038 252.3
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.043 211.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.045 298.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.045 348.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.045 105.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.047 211.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.049 38.7
BN (mp-984) <1 0 1> <1 0 0> 0.054 298.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.057 348.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.057 309.3
BN (mp-984) <1 1 0> <0 0 1> 0.058 270.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.058 193.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.059 252.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.059 298.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 38.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.063 252.3
Au (mp-81) <1 0 0> <0 0 1> 0.067 154.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.068 168.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.070 193.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.082 224.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.083 298.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.089 348.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.090 149.4
Si (mp-149) <1 0 0> <1 0 0> 0.091 149.4
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.095 193.3
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.097 225.0
GaN (mp-804) <0 0 1> <0 0 1> 0.097 309.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.100 270.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.102 149.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 39 40 0 0 0
39 56 40 0 0 0
40 40 55 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
41.3 -15.2 -18.6 0 0 0
-15.2 41.3 -18.6 0 0 0
-18.6 -18.6 44.7 0 0 0
0 0 0 50.2 0 0
0 0 0 0 50.2 0
0 0 0 0 0 48.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Se Ag In_d
Final Energy/Atom
-3.5636 eV
Corrected Energy
-28.5090 eV
-28.5090 eV = -28.5090 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 605440
  • 659362
  • 605443
  • 605444
  • 52583
  • 605449
  • 605447
  • 605453
  • 28751
  • 605458
  • 605433
  • 602236
  • 605437

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)