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-2.472 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.599 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 331.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 289.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 308.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 231.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 175.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 263.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 289.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 289.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 289.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 214.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 285.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 308.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 142.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 199.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 285.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 289.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 165.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 285.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 154.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 71.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 285.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 308.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 142.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 331.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 289.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 206.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 214.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 82.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 82.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 71.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 289.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 289.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 194.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 308.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 41 | 52 | 0 | -1 | 0 |
41 | 110 | 39 | 0 | 1 | 0 |
52 | 39 | 122 | 0 | -0 | 0 |
0 | 0 | 0 | 22 | 0 | -0 |
-1 | 1 | -0 | 0 | 30 | 0 |
0 | 0 | 0 | -0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -3.7 | -5 | 0 | 0.7 | 0 |
-3.7 | 11.2 | -2 | 0 | -0.5 | 0 |
-5 | -2 | 10.9 | 0 | -0.1 | 0 |
0 | 0 | 0 | 44.6 | 0 | 0.1 |
0.7 | -0.5 | -0.1 | 0 | 32.9 | 0 |
0 | 0 | 0 | 0.1 | 0 | 28 |
Shear Modulus GV31 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2N2O (mp-780169) | 0.5494 | 0.079 | 3 |
Hf2N2O (mp-780050) | 0.4703 | 0.087 | 3 |
Li2FeF4 (mp-777665) | 0.6206 | 0.531 | 3 |
Ce2SnSe4 (mp-1006368) | 0.5921 | 0.077 | 3 |
Ce2Sb2Se5 (mp-1080287) | 0.5769 | 0.127 | 3 |
Cs2Li14Tb3O14 (mp-8711) | 0.6190 | 0.043 | 4 |
Li4Co3OF8 (mp-763942) | 0.6153 | 0.072 | 4 |
Li7V(O2F)2 (mp-765831) | 0.6122 | 0.103 | 4 |
Li4Fe3OF8 (mp-764594) | 0.6101 | 0.078 | 4 |
Rb2Li14Tb3O14 (mp-556675) | 0.6478 | 0.041 | 4 |
Y2O3 (mp-775907) | 0.4921 | 0.053 | 2 |
Ho2S3 (mp-878) | 0.0429 | 0.000 | 2 |
V2O3 (mp-776630) | 0.4694 | 0.086 | 2 |
Ti2O3 (mp-776456) | 0.3285 | 0.074 | 2 |
Er2S3 (mp-2234) | 0.0565 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv S |
Final Energy/Atom-7.1427 eV |
Corrected Energy-226.2232 eV
-226.2232 eV = -214.2810 eV (uncorrected energy) - 11.9423 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)