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-1.651 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.464 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.001 | 166.3 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.002 | 249.4 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.004 | 249.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.006 | 217.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.007 | 162.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.007 | 162.8 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.014 | 217.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.015 | 162.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.016 | 276.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.018 | 263.5 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.020 | 207.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.021 | 207.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.022 | 217.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.023 | 166.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.025 | 249.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.027 | 92.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.029 | 166.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 0.034 | 249.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.038 | 324.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.043 | 166.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.047 | 263.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.047 | 69.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.062 | 276.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.063 | 231.5 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.065 | 166.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.070 | 71.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.072 | 92.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.073 | 138.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.074 | 231.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.074 | 185.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.074 | 249.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.075 | 207.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.078 | 297.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.078 | 249.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.080 | 297.9 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.087 | 166.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.089 | 325.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.097 | 231.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.105 | 217.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 0.110 | 142.7 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.110 | 71.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.112 | 207.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.114 | 185.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.117 | 263.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.118 | 83.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.124 | 297.9 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.125 | 83.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.125 | 249.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.125 | 263.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.129 | 166.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 43 | 48 | 0 | 0 | 0 |
43 | 87 | 37 | 0 | 0 | 0 |
48 | 37 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
43.2 | -13.8 | -18.1 | 0 | 0 | 0 |
-13.8 | 18.5 | -0.2 | 0 | 0 | 0 |
-18.1 | -0.2 | 21.7 | 0 | 0 | 0 |
0 | 0 | 0 | 27.9 | 0 | 0 |
0 | 0 | 0 | 0 | 40.9 | 0 |
0 | 0 | 0 | 0 | 0 | 33.6 |
Shear Modulus GV25 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy1.40 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KBeH3 (mp-974757) | 0.4859 | 0.008 | 3 |
SmBS3 (mp-972448) | 0.2569 | 0.015 | 3 |
AgNO3 (mp-638686) | 0.4566 | 0.002 | 3 |
AgNO3 (mp-669466) | 0.4743 | 0.005 | 3 |
CsCO2 (mp-555131) | 0.4907 | 0.000 | 3 |
BaH2(CO2)2 (mp-690851) | 0.6521 | 0.135 | 4 |
H4CSN2 (mp-721896) | 0.6630 | 0.006 | 4 |
KAgCO3 (mp-672695) | 0.5725 | 0.062 | 4 |
KC(NO2)2 (mp-555541) | 0.5084 | 0.457 | 4 |
Pb2CO3F2 (mp-555946) | 0.5121 | 0.002 | 4 |
BCl2 (mp-23316) | 0.7304 | 0.116 | 2 |
Ba2GdC2(O2F)3 (mp-8986) | 0.6228 | 0.000 | 5 |
Ba2YC2(O2F)3 (mp-8985) | 0.6406 | 0.000 | 5 |
KSbN(OF)3 (mp-556904) | 0.6544 | 0.050 | 5 |
KCBr(NO2)2 (mp-558178) | 0.5253 | 0.474 | 5 |
Ba5B3CNO9 (mp-560326) | 0.7008 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 B S |
Final Energy/Atom-6.0264 eV |
Corrected Energy-128.4898 eV
-128.4898 eV = -120.5283 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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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)