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-0.538 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. |
Density2.38 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*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.000 | 213.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.003 | 167.1 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.011 | 90.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.017 | 136.2 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.022 | 90.8 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.023 | 208.8 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 0.025 | 213.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.027 | 227.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.028 | 208.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.030 | 338.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.040 | 71.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.043 | 284.7 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 0.044 | 213.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.044 | 71.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 0.046 | 71.2 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.048 | 231.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.056 | 227.0 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.067 | 227.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.069 | 259.8 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.071 | 213.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.075 | 231.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.075 | 213.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.076 | 71.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 0.082 | 302.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.083 | 136.2 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.085 | 259.8 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.086 | 90.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.091 | 90.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.092 | 341.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.100 | 284.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.102 | 231.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.110 | 320.2 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.113 | 284.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 0.119 | 207.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.121 | 227.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 0.124 | 155.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.130 | 208.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.131 | 195.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.134 | 338.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.140 | 181.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.140 | 320.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.141 | 266.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.144 | 136.2 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.145 | 321.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.169 | 320.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.169 | 146.5 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.172 | 124.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.174 | 320.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.188 | 208.8 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.193 | 272.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 29 | 30 | 0 | 0 | 0 |
29 | 95 | 28 | 0 | 0 | 0 |
30 | 28 | 118 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.5 | -3.1 | -2.5 | 0 | 0 | 0 |
-3.1 | 12 | -2.1 | 0 | 0 | 0 |
-2.5 | -2.1 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 28.5 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Shear Modulus GV38 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4874 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5430 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4925 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5361 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5947 | 0.106 | 4 |
BaSn (mp-872) | 0.1828 | 0.000 | 2 |
EuGe (mp-20712) | 0.2192 | 0.000 | 2 |
SrGe (mp-2147) | 0.0947 | 0.000 | 2 |
LaSi (mp-1860) | 0.2182 | 0.012 | 2 |
YbSi (mp-10651) | 0.0318 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si |
Final Energy/Atom-4.2539 eV |
Corrected Energy-17.0157 eV
-17.0157 eV = -17.0157 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)