Final Magnetic Moment0.000 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-0.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInAgSe2 |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 257.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 146.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 196.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 92.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 321.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 224.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 196.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 257.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 292.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 321.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 160.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 353.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 219.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 92.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 92.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 219.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 289.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 128.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 219.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 92.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 219.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 219.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaSbSe2 (mp-33333) | 0.0934 | 0.031 | 3 |
AgSbS2 (mp-34371) | 0.0593 | 0.061 | 3 |
NaBiSe2 (mp-35015) | 0.0830 | 0.046 | 3 |
V2CN (mp-676416) | 0.0964 | 0.125 | 3 |
Ta2CN (mp-37179) | 0.1031 | 0.128 | 3 |
Li5NiOF5 (mp-765856) | 0.1266 | 0.031 | 4 |
Li4CoOF4 (mp-765685) | 0.1305 | 0.049 | 4 |
Li3NiOF3 (mp-765526) | 0.1221 | 0.047 | 4 |
CaMg14NbO16 (mp-1036325) | 0.1291 | 0.140 | 4 |
PbS (mp-1057015) | 0.2579 | 0.001 | 2 |
KN (mp-1064647) | 0.2333 | 1.464 | 2 |
SrN (mp-1078609) | 0.1905 | 0.438 | 2 |
CsI (mp-1078801) | 0.2422 | 0.003 | 2 |
Sb2Te3 (mp-1080789) | 0.2174 | 0.128 | 2 |
Hg (mp-982872) | 0.2873 | 0.020 | 1 |
Se (mp-7755) | 0.3143 | 0.181 | 1 |
Te (mp-10654) | 0.2858 | 0.047 | 1 |
Te (mp-105) | 0.2435 | 0.047 | 1 |
P (mp-53) | 0.3290 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ag Se |
Final Energy/Atom-3.4541 eV |
Corrected Energy-27.6326 eV
-27.6326 eV = -27.6326 eV (uncorrected energy)
|
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)