Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.056 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. |
Density2.54 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 298.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 34.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 24.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.002 | 197.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 170.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.006 | 123.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.010 | 170.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.010 | 139.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.013 | 298.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.024 | 69.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.026 | 170.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.026 | 197.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.027 | 170.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.028 | 139.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.030 | 221.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.030 | 123.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.035 | 221.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.036 | 278.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.038 | 270.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.039 | 123.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.048 | 221.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.054 | 313.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.063 | 69.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.072 | 170.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.075 | 139.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.081 | 278.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.084 | 197.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.086 | 221.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.086 | 123.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.088 | 123.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.102 | 170.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.103 | 221.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.106 | 139.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.107 | 298.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.109 | 278.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.112 | 270.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.117 | 104.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.118 | 128.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.121 | 104.5 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.132 | 172.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.140 | 69.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.145 | 123.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.146 | 221.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.149 | 123.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.158 | 278.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.162 | 172.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.163 | 197.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.186 | 243.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.188 | 170.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.189 | 170.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
372 | 26 | 26 | 0 | 0 | 0 |
26 | 372 | 26 | 0 | 0 | 0 |
26 | 26 | 372 | 0 | 0 | 0 |
0 | 0 | 0 | 108 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 108 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 2.7 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 9.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 9.2 |
Shear Modulus GV134 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR127 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH131 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScH2 (mp-24237) | 0.0000 | 0.000 | 2 |
AcH2 (mp-24147) | 0.0000 | 0.000 | 2 |
CoSi2 (mp-2379) | 0.0000 | 0.000 | 2 |
VH2 (mp-24728) | 0.0000 | 0.000 | 2 |
CrH2 (mp-24208) | 0.0000 | 0.003 | 2 |
MnNiSb (mp-22541) | 0.0000 | 0.322 | 3 |
TbNiSb (mp-3716) | 0.0000 | 0.000 | 3 |
HfNiSn (mp-20523) | 0.0000 | 0.800 | 3 |
LiNdSn (mp-12719) | 0.0000 | 0.084 | 3 |
TiNiSn (mp-22782) | 0.0000 | 0.698 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Be_sv B Al |
Final Energy/Atom-4.7742 eV |
Corrected Energy-14.3226 eV
-14.3226 eV = -14.3226 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)