Final Magnetic Moment0.226 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 eVThe 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn5AgSe8 + InAgSe2 + Se |
Band Gap0.000 eVIn 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. |
Hermann MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 1> | <0 0 1> | 214.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 285.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 156.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 321.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 285.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 278.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 235.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 235.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 313.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 249.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 285.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 249.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 178.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 78.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 178.5 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 313.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 285.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 321.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 313.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 35.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 357.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 285.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 249.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 178.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 249.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 321.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 235.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 35.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 98.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 235.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 156.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 156.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 178.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 209.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 139.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 357.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 285.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 15 | 12 | 0 | 0 | 2 |
15 | 34 | 12 | 0 | 0 | -2 |
12 | 12 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
2 | -2 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.1 | -16.5 | -6.8 | 0 | 0 | -15.6 |
-16.5 | 40.1 | -6.8 | 0 | 0 | 15.6 |
-6.8 | -6.8 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 117.1 | 0 | 0 |
0 | 0 | 0 | 0 | 117.1 | 0 |
-15.6 | 15.6 | 0 | 0 | 0 | 126.9 |
Shear Modulus GV10 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(InSe2)2 (mp-22304) | 0.0567 | 0.000 | 3 |
In2HgSe4 (mp-20731) | 0.0962 | 0.000 | 3 |
Zn(GaTe2)2 (mp-15777) | 0.0752 | 0.000 | 3 |
In2HgTe4 (mp-19765) | 0.1158 | 0.000 | 3 |
Cd(InTe2)2 (mp-21374) | 0.0790 | 0.000 | 3 |
CaZnSO (mp-7204) | 0.4317 | 0.010 | 4 |
ZnAgPS4 (mp-558807) | 0.5843 | 0.000 | 4 |
LiZnPS4 (mp-11175) | 0.7425 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.4749 | 0.224 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.6197 | 0.035 | 4 |
Ge3As4 (mp-569600) | 0.4840 | 0.041 | 2 |
C3N4 (mp-571653) | 0.4356 | 0.484 | 2 |
As4C3 (mp-568505) | 0.2117 | 0.874 | 2 |
Si3As4 (mp-570744) | 0.3899 | 0.059 | 2 |
GeP (mp-1095275) | 0.5283 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ag Se |
Final Energy/Atom-3.5235 eV |
Corrected Energy-26.5528 eV
Uncorrected energy = -24.6648 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -26.5528 eV
|
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)