Final Magnetic Moment0.010 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-0.977 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. |
Density7.66 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 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] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.007 | 62.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.011 | 132.4 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.011 | 62.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 0.016 | 334.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.019 | 132.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.019 | 132.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.028 | 209.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.032 | 132.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.035 | 132.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.037 | 223.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.042 | 249.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 0.042 | 287.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.044 | 132.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 0.045 | 124.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.046 | 328.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.047 | 149.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 0.053 | 198.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.055 | 198.6 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.057 | 109.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.058 | 143.5 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.062 | 149.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.066 | 239.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 0.074 | 334.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.075 | 209.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.081 | 209.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.089 | 186.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.089 | 209.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.090 | 329.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 0.092 | 239.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.095 | 261.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.099 | 311.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.100 | 239.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.100 | 179.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.100 | 329.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.101 | 209.6 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.104 | 239.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.104 | 311.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.106 | 187.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.109 | 329.4 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.112 | 191.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.115 | 273.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.115 | 164.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.119 | 132.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.123 | 290.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.123 | 264.8 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.123 | 334.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.126 | 218.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.133 | 132.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.133 | 119.8 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.136 | 198.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 71 | 67 | 0 | 0 | 0 |
71 | 146 | 81 | 0 | 0 | 0 |
67 | 81 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.5 | -5.1 | -4.3 | 0 | 0 | 0 |
-5.1 | 11.7 | -4.2 | 0 | 0 | 0 |
-4.3 | -4.2 | 11.2 | 0 | 0 | 0 |
0 | 0 | 0 | 36.7 | 0 | 0 |
0 | 0 | 0 | 0 | 26.1 | 0 |
0 | 0 | 0 | 0 | 0 | 54.8 |
Shear Modulus GV29 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoPRu (mp-22451) | 0.5815 | 0.000 | 3 |
PbBrCl (mp-22997) | 0.4546 | 0.010 | 3 |
FeCoP (mp-1095664) | 0.5746 | 0.056 | 3 |
VAsRh (mp-934092) | 0.5588 | 0.002 | 3 |
VAsRh (mp-20395) | 0.5250 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.6754 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.7238 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.6751 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6943 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.7263 | 0.000 | 4 |
Y2Au (mp-979911) | 0.1485 | 0.000 | 2 |
Ho2Au (mp-30385) | 0.1751 | 0.000 | 2 |
Er2Pt (mp-30610) | 0.1552 | 0.000 | 2 |
Tb2Au (mp-1095658) | 0.1437 | 0.000 | 2 |
Tm2Au (mp-1095690) | 0.1809 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Pt |
Final Energy/Atom-7.2219 eV |
Corrected Energy-86.6633 eV
-86.6633 eV = -86.6633 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)