Final Magnetic Moment1.980 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 / Atom0.000 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToF2 |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 103.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 298.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 310.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 298.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 258.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 241.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 140.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 241.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 99.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 298.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 159.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 139.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 137.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 172.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 199.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 241.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 112.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 253.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 172.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 318.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 225.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 241.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 112.6 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 197.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 99.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 137.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 310.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 103.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 309.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 79.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 197.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 127 | 127 | 0 | 0 | 0 |
127 | 190 | 127 | 0 | 0 | 0 |
127 | 127 | 190 | 0 | 0 | 0 |
0 | 0 | 0 | -29 | 0 | 0 |
0 | 0 | 0 | 0 | -29 | 0 |
0 | 0 | 0 | 0 | 0 | -29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 11.3 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 11.3 | 0 | 0 | 0 |
0 | 0 | 0 | -34.8 | 0 | 0 |
0 | 0 | 0 | 0 | -34.8 | 0 |
0 | 0 | 0 | 0 | 0 | -34.8 |
Shear Modulus GV-5 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR-122 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH-63 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy-4.81 |
Poisson's Ratio0.75 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.148 | 11.127 | 2.257 | 9.434 | |||
pack_evans_james | -1.148 | 11.128 | 0.250 | 4.475 | |||
vinet | -1.148 | 11.111 | 2.323 | 7.009 | |||
tait | -1.148 | 11.116 | 0.252 | 6.697 | |||
birch_euler | -1.148 | 11.119 | 0.286 | 1.578 | |||
pourier_tarantola | -1.149 | 11.099 | 0.046 | 3.676 | |||
birch_lagrange | -1.151 | 11.101 | 0.175 | 7.190 | |||
murnaghan | -1.147 | 11.148 | 0.243 | 4.228 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Ga (mp-2670) | 0.0000 | 0.055 | 2 |
Zr3Hg (mp-1630) | 0.0000 | 0.000 | 2 |
V3Pd (mp-1664) | 0.0000 | 0.000 | 2 |
V3Pt (mp-2211) | 0.0000 | 0.000 | 2 |
Pd3N (mp-1079947) | 0.0000 | 1.224 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.081 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F |
Final Energy/Atom-1.1506 eV |
Corrected Energy-11.3644 eV
-11.3644 eV = -9.2047 eV (uncorrected energy) - 2.1597 eV (MP Gas Correction)
|
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)