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 OrderingNM |
Formation Energy / Atom-0.246 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. |
Density3.27 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.003 | 149.9 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.004 | 149.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.005 | 149.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.005 | 224.8 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 0.006 | 211.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 0.007 | 211.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.010 | 243.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 0.012 | 262.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.013 | 197.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.016 | 345.6 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.017 | 316.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.018 | 72.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.019 | 281.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.019 | 345.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.021 | 131.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.023 | 168.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.023 | 262.3 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.023 | 318.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.027 | 149.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 0.028 | 281.0 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.030 | 289.8 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.031 | 52.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.036 | 197.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.037 | 243.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.040 | 280.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.041 | 197.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.042 | 149.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.043 | 356.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.046 | 337.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 0.048 | 149.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.054 | 356.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.054 | 93.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.056 | 280.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.057 | 131.1 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 0.058 | 105.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.061 | 131.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.062 | 246.9 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.065 | 243.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.069 | 347.3 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.071 | 149.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.072 | 168.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.072 | 345.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.074 | 148.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.074 | 246.9 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.076 | 168.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.084 | 187.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 0.085 | 316.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.086 | 211.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.087 | 93.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.088 | 211.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 26 | 30 | 0 | 0 | 0 |
26 | 45 | 25 | 0 | 0 | 0 |
30 | 25 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.8 | -8.1 | -27 | 0 | 0 | 0 |
-8.1 | 38.4 | -20.4 | 0 | 0 | 0 |
-27 | -20.4 | 64.4 | 0 | 0 | 0 |
0 | 0 | 0 | 62.6 | 0 | 0 |
0 | 0 | 0 | 0 | 38.4 | 0 |
0 | 0 | 0 | 0 | 0 | 62.1 |
Shear Modulus GV15 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy1.43 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4684 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.3738 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3662 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4537 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6193 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5009 | 0.106 | 4 |
CrB (mp-1080664) | 0.1040 | 0.000 | 2 |
CrB (mp-260) | 0.1000 | 0.009 | 2 |
BW (mp-7832) | 0.2057 | 0.000 | 2 |
VB (mp-9973) | 0.1837 | 0.000 | 2 |
BW (mp-1008487) | 0.2465 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn |
Final Energy/Atom-1.8785 eV |
Corrected Energy-7.5139 eV
-7.5139 eV = -7.5139 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)