material

GaAgSe2

ID:

mp-5518

DOI:

10.17188/1267510


Tags: Chalcopyrite Silver gallium selenide Silver gallium selenide (1/1/2)

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
-0.456 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
5.38 g/cm3

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

Decomposes To
Stable
Band Gap
0.248 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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.009 146.9
C (mp-66) <1 0 0> <0 0 1> 0.012 330.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.015 232.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.016 273.2
Au (mp-81) <1 0 0> <0 0 1> 0.021 293.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.026 293.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.033 73.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.035 273.2
MgO (mp-1265) <1 1 0> <1 0 1> 0.036 77.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.045 330.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.046 293.8
Ni (mp-23) <1 1 0> <1 0 1> 0.048 155.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.054 289.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.055 220.3
AlN (mp-661) <0 0 1> <0 0 1> 0.063 293.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.065 293.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.075 293.8
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.079 155.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.079 36.7
Mg (mp-153) <1 0 0> <0 0 1> 0.080 183.6
C (mp-48) <1 1 0> <0 0 1> 0.080 330.5
GaN (mp-804) <1 0 0> <0 0 1> 0.084 183.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.086 73.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.086 310.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.086 193.2
PbS (mp-21276) <1 1 0> <1 0 1> 0.092 155.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.099 155.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.105 183.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.132 96.6
Ge (mp-32) <1 0 0> <0 0 1> 0.136 293.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.138 146.9
CdS (mp-672) <1 0 0> <1 1 0> 0.138 289.8
Si (mp-149) <1 0 0> <0 0 1> 0.146 146.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.151 204.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.154 257.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.156 36.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.157 146.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.158 110.2
C (mp-48) <1 0 1> <0 0 1> 0.159 220.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.160 96.6
Mg (mp-153) <1 0 1> <1 1 1> 0.177 206.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.184 204.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.186 220.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.196 193.2
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.201 155.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.203 110.2
Mg (mp-153) <1 1 0> <1 1 0> 0.207 289.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.210 146.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.211 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 43 43 0 0 0
43 69 43 0 0 0
43 43 61 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
29.1 -9.9 -13.4 0 0 0
-9.9 29.1 -13.4 0 0 0
-13.4 -13.4 35.2 0 0 0
0 0 0 43.8 0 0
0 0 0 0 43.8 0
0 0 0 0 0 38.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.18840 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.18840 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.07765
Piezoelectric Modulus ‖eijmax
0.05757 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ga_d Se Ag
Final Energy/Atom
-3.6660 eV
Corrected Energy
-29.3284 eV
-29.3284 eV = -29.3284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 605217
  • 657565
  • 28748
  • 605199
  • 603824
  • 605202
  • 167827
  • 605204
  • 605206
  • 605208
  • 52570
  • 605211
  • 605213
  • 156127

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)