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-0.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density7.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiPt |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.010 | 282.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.015 | 219.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.021 | 282.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.021 | 219.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.030 | 219.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.031 | 208.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.033 | 260.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 0.034 | 133.9 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.035 | 274.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.039 | 52.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.039 | 208.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.042 | 219.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.043 | 219.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.044 | 208.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.044 | 274.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.045 | 52.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.045 | 260.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.046 | 282.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.046 | 274.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.046 | 219.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.055 | 219.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.062 | 219.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.062 | 182.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.065 | 260.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 0.074 | 267.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.079 | 282.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.083 | 282.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.088 | 260.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 0.088 | 267.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.115 | 219.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.116 | 205.8 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 0.133 | 133.9 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.134 | 182.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.135 | 60.8 |
LaF3 (mp-905) | <1 1 1> | <1 1 1> | 0.140 | 205.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 0.143 | 182.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.143 | 305.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.145 | 260.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.148 | 260.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.153 | 156.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.154 | 260.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.156 | 205.8 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.157 | 312.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.161 | 208.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.162 | 282.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.163 | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.174 | 254.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.175 | 60.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.178 | 156.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.184 | 188.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 73 | 66 | 0 | 0 | 0 |
73 | 147 | 87 | 0 | 0 | 0 |
66 | 87 | 172 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -3.6 | -1.7 | 0 | 0 | 0 |
-3.6 | 11.1 | -4.2 | 0 | 0 | 0 |
-1.7 | -4.2 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 17.7 | 0 | 0 |
0 | 0 | 0 | 0 | 32.8 | 0 |
0 | 0 | 0 | 0 | 0 | 28.1 |
Shear Modulus GV41 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGePt (mp-31153) | 0.3072 | 0.000 | 3 |
YbSbPd (mp-20540) | 0.3681 | 0.000 | 3 |
TbSbRh (mp-22115) | 0.3588 | 0.000 | 3 |
DySnPd (mp-30618) | 0.3669 | 0.000 | 3 |
ScNiGe (mp-7066) | 0.3531 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7060 | 0.000 | 4 |
EuGa2 (mp-917274) | 0.4338 | 0.000 | 2 |
BaIn2 (mp-22141) | 0.4052 | 0.000 | 2 |
BaZn2 (mp-30435) | 0.4092 | 0.000 | 2 |
SrAl2 (mp-22318) | 0.3670 | 0.001 | 2 |
PuCu2 (mp-1025032) | 0.3945 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si Pt |
Final Energy/Atom-5.4392 eV |
Corrected Energy-64.9863 eV
Uncorrected energy = -65.2703 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -64.9863 eV
|
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)