Final Magnetic Moment1.338 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.287 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. |
Density4.96 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 75.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 75.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 297.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 222.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 210.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 255.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 354.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 148.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 315.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 297.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 151.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 297.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 255.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 269.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 382.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 354.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 217.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 127.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 262.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 283.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 271.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 222.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 217.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 297.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 156.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 99.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 241.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 74.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 212.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 222.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 302.4 |
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 |
---|---|---|---|
Rb(FeAs)2 (mp-975359) | 0.1862 | 0.000 | 3 |
K(CoAs)2 (mp-569408) | 0.2471 | 0.000 | 3 |
Rb(CoSe)2 (mp-570091) | 0.2948 | 0.023 | 3 |
Cs(AsRh)2 (mp-569012) | 0.1814 | 0.000 | 3 |
Cs(CoSe)2 (mp-571343) | 0.2686 | 0.024 | 3 |
U2Cu2As3O (mp-572929) | 0.6755 | 0.018 | 4 |
Sm2CuAs3O (mp-1005792) | 0.6733 | 0.000 | 4 |
SrAgSF (mp-1078562) | 0.6726 | 0.005 | 4 |
ThAgPO (mp-1079993) | 0.6317 | 0.010 | 4 |
SrAgTeF (mp-1080438) | 0.6931 | 0.000 | 4 |
Bi3O2 (mp-1022722) | 0.2855 | 0.127 | 2 |
Ce8Fe8As8O7F (mp-705511) | 0.7066 | 0.101 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Fe_pv As |
Final Energy/Atom-5.7605 eV |
Corrected Energy-28.8023 eV
-28.8023 eV = -28.8023 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)