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-0.656 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. |
Density4.09 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.002 | 268.0 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.011 | 280.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.015 | 80.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.015 | 46.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.019 | 233.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.022 | 223.3 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.029 | 160.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 0.031 | 327.2 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.033 | 241.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.037 | 319.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.040 | 127.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.043 | 158.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.044 | 127.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.047 | 127.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.050 | 134.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.052 | 297.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.054 | 158.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.055 | 276.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.058 | 127.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.058 | 207.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.062 | 80.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.067 | 268.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.075 | 321.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.081 | 229.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.081 | 306.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 1> | 0.084 | 233.7 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.085 | 276.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.089 | 306.3 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.097 | 127.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.098 | 233.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.099 | 319.1 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.108 | 214.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.109 | 207.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.113 | 148.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.125 | 80.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.130 | 214.6 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.132 | 134.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.138 | 241.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.144 | 268.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.145 | 214.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.146 | 306.3 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.152 | 268.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.157 | 297.7 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.161 | 327.2 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.162 | 134.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.172 | 237.3 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.185 | 207.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.186 | 187.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.187 | 187.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.189 | 134.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
164 | 64 | 92 | 0 | 0 | 0 |
64 | 174 | 66 | 0 | 0 | 0 |
92 | 66 | 181 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9 | -1.8 | -3.9 | 0 | 0 | 0 |
-1.8 | 7 | -1.7 | 0 | 0 | 0 |
-3.9 | -1.7 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.4 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV67 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCa2InGe2 (mp-570850) | 0.7070 | 0.000 | 4 |
SrCa2In2Ge (mp-619206) | 0.7334 | 0.110 | 4 |
Yb2LiInGe2 (mp-977355) | 0.7187 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6949 | 0.000 | 4 |
MgH2 (mp-23712) | 0.7036 | 0.082 | 2 |
FeB (mp-20787) | 0.7379 | 0.000 | 2 |
LiBe (mp-1001825) | 0.7363 | 0.161 | 2 |
Bi2Pd (mp-568746) | 0.7252 | 0.000 | 2 |
DyZn3 (mp-30626) | 0.7311 | 0.000 | 2 |
CaIn2Cu (mp-19968) | 0.2958 | 0.012 | 3 |
YGa2Ni (mp-11444) | 0.3290 | 0.000 | 3 |
YIn2Ni (mp-22056) | 0.2258 | 0.000 | 3 |
GdAl2Ni (mp-630019) | 0.2952 | 0.000 | 3 |
HoGa2Ni (mp-1025433) | 0.3247 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: Al Sc_sv Ni_pv |
Final Energy/Atom-5.5572 eV |
Corrected Energy-44.4580 eV
-44.4580 eV = -44.4580 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)