Final Magnetic Moment0.353 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-0.338 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. |
Density6.92 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 204.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 157.5 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.000 | 157.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 128.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.000 | 113.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.001 | 227.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 157.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.011 | 90.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.014 | 157.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.014 | 128.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.026 | 275.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.028 | 128.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.029 | 289.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.041 | 157.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.046 | 192.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.048 | 275.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.053 | 159.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.055 | 113.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.069 | 227.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.070 | 181.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.075 | 353.6 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.092 | 225.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.098 | 160.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.116 | 225.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.117 | 321.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.123 | 113.6 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.130 | 204.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.134 | 353.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.146 | 157.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.147 | 128.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.157 | 157.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.157 | 128.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.163 | 118.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.170 | 257.1 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.173 | 225.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.174 | 295.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.178 | 289.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.184 | 353.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.203 | 118.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.204 | 128.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.204 | 96.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.205 | 113.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.215 | 181.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.216 | 113.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.220 | 275.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.221 | 157.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 0.221 | 275.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.222 | 157.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.223 | 113.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.224 | 118.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
264 | 144 | 144 | 0 | 0 | 0 |
144 | 264 | 144 | 0 | 0 | 0 |
144 | 144 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6.2 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 19.7 | 0 | 0 |
0 | 0 | 0 | 0 | 19.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.7 |
Shear Modulus GV54 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Al (mp-796) | 0.0000 | 0.046 | 2 |
Nb3Bi (mp-568014) | 0.0000 | 0.032 | 2 |
Mo3Pt (mp-1232) | 0.0000 | 0.047 | 2 |
ZrMo3 (mp-30790) | 0.0000 | 0.332 | 2 |
V3Pb (mp-30830) | 0.0000 | 0.247 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ge_d |
Final Energy/Atom-8.3037 eV |
Corrected Energy-66.4297 eV
-66.4297 eV = -66.4297 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)