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-2.427 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. |
Density7.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.034 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 156.5 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 148.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 281.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 210.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 148.8 |
Si (mp-149) | <1 0 0> | <0 1 0> | 148.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 340.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 156.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 148.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 1> | 194.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 156.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 314.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 70.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 292.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 340.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 210.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 210.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 334.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 297.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 340.2 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 243.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 318.1 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 194.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 210.9 |
Au (mp-81) | <1 1 1> | <0 1 0> | 334.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 281.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 148.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 186.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 186.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 281.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 210.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 292.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 186.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 73.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 312.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 334.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 292.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 281.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 250.3 |
C (mp-48) | <1 1 1> | <0 1 0> | 334.7 |
C (mp-48) | <1 1 0> | <0 1 0> | 297.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 194.4 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 238.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 156.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 223.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
149 | 66 | 65 | 0 | 0 | 0 |
66 | 150 | 68 | 0 | 0 | 0 |
65 | 68 | 120 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -2.5 | -3.7 | 0 | 0 | 0 |
-2.5 | 9.6 | -4.1 | 0 | 0 | 0 |
-3.7 | -4.1 | 12.7 | 0 | 0 | 0 |
0 | 0 | 0 | 47.7 | 0 | 0 |
0 | 0 | 0 | 0 | 21.7 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Shear Modulus GV35 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH90 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaBrCl (mp-1012551) | 0.3978 | 0.000 | 3 |
MgAlSi (mp-4499) | 0.3757 | 0.037 | 3 |
PbICl (mp-23053) | 0.4019 | 0.046 | 3 |
VAsRh (mp-934092) | 0.3854 | 0.002 | 3 |
VAsRh (mp-20395) | 0.3437 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.5530 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.6239 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6048 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.6547 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6479 | 0.000 | 4 |
ThSe2 (mp-7951) | 0.1635 | 0.000 | 2 |
BaBr2 (mp-27456) | 0.2063 | 0.000 | 2 |
BaF2 (mp-555585) | 0.2101 | 0.040 | 2 |
Yb2Au (mp-570901) | 0.1623 | 0.006 | 2 |
BaCl2 (mp-23199) | 0.1980 | 0.024 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th S |
Final Energy/Atom-7.2135 eV |
Corrected Energy-91.8692 eV
-91.8692 eV = -86.5616 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
|
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)