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-3.476 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.303 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 MauguinP2/c [13] |
Hall-P 2yc |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.003 | 56.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.009 | 89.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.016 | 140.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.019 | 140.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.019 | 96.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.025 | 148.9 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.026 | 325.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.028 | 140.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.030 | 165.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.032 | 165.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.033 | 56.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.038 | 241.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.044 | 175.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.046 | 350.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.051 | 233.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.052 | 148.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.057 | 281.2 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.059 | 165.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.061 | 253.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.067 | 281.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.071 | 140.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.073 | 272.5 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 1 0> | 0.079 | 155.7 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.085 | 206.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.091 | 140.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.094 | 56.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.097 | 119.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.116 | 309.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.126 | 155.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 0.128 | 250.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.130 | 272.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.131 | 289.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.133 | 112.5 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.133 | 150.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.134 | 150.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.136 | 194.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.138 | 194.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.150 | 206.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.152 | 268.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.154 | 194.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.155 | 194.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 0.160 | 150.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.161 | 155.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.162 | 188.3 |
Au (mp-81) | <1 1 1> | <0 1 0> | 0.164 | 150.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 0.165 | 289.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 0.166 | 263.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.167 | 84.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.167 | 194.6 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.173 | 140.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
280 | 96 | 144 | 0 | -17 | 0 |
96 | 224 | 136 | 0 | 15 | 0 |
144 | 136 | 263 | 0 | -2 | 0 |
0 | 0 | 0 | 52 | 0 | 21 |
-17 | 15 | -2 | 0 | 88 | 0 |
0 | 0 | 0 | 21 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -0.9 | -2.4 | 0 | 1.1 | 0 |
-0.9 | 6.8 | -3 | 0 | -1.4 | 0 |
-2.4 | -3 | 6.7 | 0 | 0.2 | 0 |
0 | 0 | 0 | 22.5 | 0 | -8 |
1.1 | -1.4 | 0.2 | 0 | 11.8 | 0 |
0 | 0 | 0 | -8 | 0 | 20 |
Shear Modulus GV66 GPa |
Bulk Modulus KV169 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.83 | 0.00 | -0.07 |
0.00 | 5.15 | 0.00 |
-0.07 | 0.00 | 5.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
34.51 | 0.00 | -3.57 |
0.00 | 20.89 | 0.00 |
-3.57 | 0.00 | 30.57 |
Polycrystalline dielectric constant
εpoly∞
5.55
|
Polycrystalline dielectric constant
εpoly
28.66
|
Refractive Index n2.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbInO4 (mp-9595) | 0.1301 | 0.000 | 3 |
TaInO4 (mp-8979) | 0.2022 | 0.000 | 3 |
HfTiO4 (mp-753197) | 0.2058 | 0.035 | 3 |
ScTaO4 (mp-558781) | 0.1478 | 0.000 | 3 |
ZnWO4 (mp-18918) | 0.1706 | 0.000 | 3 |
LiMn2OF5 (mp-767727) | 0.3841 | 0.114 | 4 |
LiV3O5F3 (mp-764776) | 0.3564 | 0.047 | 4 |
InCu(WO4)2 (mp-689442) | 0.3704 | 0.037 | 4 |
InCu(MoO4)2 (mp-618075) | 0.2283 | 0.037 | 4 |
YV(WO4)2 (mvc-706) | 0.3849 | 0.021 | 4 |
NbO2 (mp-821) | 0.4180 | 0.003 | 2 |
MgH2 (mp-23711) | 0.3800 | 0.001 | 2 |
PbO2 (mp-20633) | 0.3566 | 0.006 | 2 |
SnO2 (mp-12978) | 0.4215 | 0.018 | 2 |
TiO2 (mp-1439) | 0.2522 | 0.032 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Nb_pv O |
Final Energy/Atom-9.0459 eV |
Corrected Energy-114.1687 eV
-114.1687 eV = -108.5504 eV (uncorrected energy) - 5.6183 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)