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-1.639 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.630 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|---|
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.000 | 219.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.001 | 219.2 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 0.001 | 139.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 0.001 | 185.6 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 0.002 | 185.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.002 | 109.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 0.003 | 232.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 0.004 | 324.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.005 | 274.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.006 | 185.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 0.006 | 269.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.007 | 194.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.008 | 272.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.009 | 161.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.009 | 274.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.010 | 116.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 0.012 | 139.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.012 | 161.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 -1> | 0.012 | 279.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 0.015 | 269.3 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.015 | 272.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.016 | 269.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.018 | 109.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.019 | 77.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.020 | 194.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 0.024 | 185.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 -1> | 0.024 | 278.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 0.025 | 269.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.025 | 195.4 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 0.025 | 185.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.028 | 54.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.028 | 195.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.028 | 272.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 0.028 | 324.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.028 | 219.2 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.030 | 269.3 |
C (mp-48) | <1 0 0> | <1 0 -1> | 0.030 | 232.0 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.035 | 194.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.036 | 293.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.038 | 195.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.039 | 233.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.042 | 195.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.043 | 272.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.044 | 179.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.045 | 272.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.046 | 293.1 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.046 | 242.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.047 | 179.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 0.049 | 324.8 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.049 | 269.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
9 | 0 | 3 | 0 | -0 | 0 |
0 | 47 | 7 | 0 | 0 | 0 |
3 | 7 | 38 | 0 | -4 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
-0 | 0 | -4 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
112.9 | 0.9 | -8.4 | 0 | -1.8 | 0 |
0.9 | 22.1 | -4.4 | 0 | -3.4 | 0 |
-8.4 | -4.4 | 30 | 0 | 19.8 | 0 |
0 | 0 | 0 | 72.1 | 0 | 0.1 |
-1.8 | -3.4 | 19.8 | 0 | 192.7 | 0 |
0 | 0 | 0 | 0.1 | 0 | 322.9 |
Shear Modulus GV10 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy4.07 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.85 | 0.00 | -0.07 |
0.00 | 3.69 | 0.00 |
-0.07 | 0.00 | 3.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.22 | 0.00 | -0.13 |
0.00 | 7.41 | 0.00 |
-0.13 | 0.00 | 8.07 |
Polycrystalline dielectric constant
εpoly∞
3.41
|
Polycrystalline dielectric constant
εpoly
6.57
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2Sn2O3 (mp-540796) | 0.6604 | 0.000 | 3 |
SbAsO3 (mp-28109) | 0.3482 | 0.000 | 3 |
SbTeClO3 (mp-559379) | 0.6674 | 0.000 | 4 |
NaAs4BrO6 (mp-559786) | 0.6566 | 0.000 | 4 |
Ce2O3 (mp-20169) | 0.6876 | 0.787 | 2 |
P2O3 (mp-368) | 0.3929 | 0.088 | 2 |
As2O3 (mp-2184) | 0.4885 | 0.009 | 2 |
As2O3 (mp-1582) | 0.3171 | 0.006 | 2 |
Sb2O3 (mp-1999) | 0.6414 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As O |
Final Energy/Atom-6.0493 eV |
Corrected Energy-129.4136 eV
-129.4136 eV = -120.9861 eV (uncorrected energy) - 8.4275 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)