Final Magnetic Moment0.002 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-0.608 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4c2 [116] |
HallP 4 2c |
Point Group42m |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 311.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 276.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 345.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 172.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 242.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 345.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 242.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 276.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 172.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 242.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 311.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 276.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 242.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 172.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 311.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 172.9 |
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 |
---|---|---|---|
CeCu4Sn (mp-655580) | 0.5281 | 0.291 | 3 |
CsMg6Ga (mp-1016475) | 0.6566 | 0.301 | 3 |
Tl5Se2Cl (mp-28920) | 0.6086 | 0.000 | 3 |
LaSmI4 (mp-570477) | 0.6576 | 0.113 | 3 |
Mn2FeGe5 (mp-1094148) | 0.1683 | 0.000 | 3 |
V17Ge31 (mp-680383) | 0.3647 | 0.000 | 2 |
Cr11Ge19 (mp-579963) | 0.1375 | 0.028 | 2 |
Zr11Sb18 (mp-542044) | 0.2826 | 0.007 | 2 |
Si3Os2 (mp-16609) | 0.3406 | 0.030 | 2 |
Mn3Ge5 (mp-1097859) | 0.1539 | 0.000 | 2 |
Hg (mp-1077098) | 0.6486 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Rh_pv |
Final Energy/Atom-5.2326 eV |
Corrected Energy-565.1200 eV
Uncorrected energy = -565.1200 eV
Corrected energy = -565.1200 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)