Final Magnetic Moment5.990 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-2.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaWO4 + Fe2O3 + O2 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 306.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 306.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 306.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 260.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 106.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 306.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 306.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 173.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 306.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 306.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 173.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 173.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 106.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 306.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 306.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 306.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 306.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 306.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 184.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 260.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 306.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 245.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 306.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 306.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 260.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 260.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 86.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 184.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 61.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 245.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 61.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 86.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 306.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 260.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
279 | 60 | 60 | 0 | 0 | -0 |
60 | 279 | 60 | -0 | 0 | -0 |
60 | 60 | 279 | -0 | 0 | 0 |
0 | -0 | -0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
-0 | -0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 3.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 24.3 | 0 | 0 |
0 | 0 | 0 | 0 | 24.3 | 0 |
0 | 0 | 0 | 0 | 0 | 24.3 |
Shear Modulus GV68 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy1.24 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na(WO3)2 (mp-690535) | 0.1820 | 0.014 | 3 |
H(WO3)2 (mp-34047) | 0.1357 | 0.345 | 3 |
CaTa2O6 (mp-38843) | 0.1357 | 0.099 | 3 |
H(WO3)2 (mp-690112) | 0.3981 | 0.347 | 3 |
Na(WO3)2 (mp-37307) | 0.1357 | 0.011 | 3 |
CaFeWO6 (mvc-10916) | 0.2338 | 0.149 | 4 |
SrNbFeO6 (mp-39995) | 0.3639 | 0.190 | 4 |
Sr2CoMoO6 (mp-560723) | 0.4526 | 0.028 | 4 |
SrCa3(CoO3)4 (mp-1076096) | 0.4920 | 0.108 | 4 |
Sr2MnSbO6 (mp-557296) | 0.4542 | 0.020 | 4 |
Mn4N (mp-637576) | 0.5906 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.5891 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.6037 | 0.929 | 2 |
La2O3 (mp-33032) | 0.6037 | 0.891 | 2 |
Fe4P (mp-20885) | 0.6032 | 0.686 | 2 |
Sr2Ca2Co3CuO12 (mp-1099844) | 0.5011 | 0.169 | 5 |
Ba4Sr4CoCu7O24 (mp-1099676) | 0.5004 | 0.089 | 5 |
Ba6Sr2CoCu7O24 (mp-1076247) | 0.4982 | 0.092 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.4969 | 0.097 | 5 |
Ba2Sr2Co(CuO4)3 (mp-1099763) | 0.5145 | 0.108 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6656 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv W_pv O |
Final Energy/Atom-6.8415 eV |
Corrected Energy-72.8716 eV
-72.8716 eV = -61.5739 eV (uncorrected energy) - 7.0840 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)
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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)