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 OrderingAFM |
Formation Energy / Atom-2.966 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.982 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 304.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 304.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.002 | 163.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.004 | 163.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 304.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.005 | 93.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.015 | 23.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.026 | 140.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.030 | 93.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.042 | 300.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.046 | 280.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.049 | 235.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.061 | 210.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.071 | 70.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.075 | 116.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.076 | 210.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.078 | 23.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.083 | 280.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.085 | 327.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.087 | 150.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.089 | 280.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.090 | 150.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.091 | 150.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.092 | 225.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.102 | 150.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.106 | 280.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.106 | 264.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.113 | 350.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.122 | 280.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.126 | 70.2 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.140 | 280.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.144 | 225.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.163 | 304.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.166 | 210.5 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.171 | 235.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.174 | 314.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.179 | 210.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.189 | 300.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.200 | 163.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.209 | 304.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.228 | 257.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.232 | 78.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.233 | 304.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.235 | 260.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.237 | 75.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.242 | 235.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.243 | 374.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.243 | 374.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.253 | 300.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.254 | 140.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
291 | 141 | 93 | 13 | 9 | 0 |
141 | 291 | 93 | -13 | -9 | 0 |
93 | 93 | 223 | 0 | 0 | 0 |
13 | -13 | 0 | 53 | 0 | -9 |
9 | -9 | 0 | 0 | 53 | 13 |
0 | 0 | 0 | -9 | 13 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.0 | -2.2 | -1.2 | -1.8 | -1.2 | -0.0 |
-2.2 | 5.0 | -1.2 | 1.8 | 1.2 | -0.0 |
-1.2 | -1.2 | 5.5 | -0.0 | 0.0 | 0.0 |
-1.8 | 1.8 | -0.0 | 20.3 | -0.0 | 2.4 |
-1.2 | 1.2 | 0.0 | -0.0 | 20.3 | -3.6 |
-0.0 | -0.0 | 0.0 | 2.4 | -3.6 | 14.3 |
Shear Modulus GV68 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH159 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.20 | -0.00 | 0.00 |
-0.00 | 6.20 | 0.00 |
0.00 | 0.00 | 5.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
27.39 | -0.00 | 0.00 |
-0.00 | 27.39 | 0.00 |
0.00 | 0.00 | 15.92 |
Polycrystalline dielectric constant
εpoly∞
5.82
|
Polycrystalline dielectric constant
εpoly
23.57
|
Refractive Index n2.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiMnO3 (mp-819025) | 0.0178 | 0.000 | 3 |
VCuO3 (mp-504580) | 0.1562 | 0.069 | 3 |
LiNbO3 (mp-1078377) | 0.1070 | 0.021 | 3 |
TiFeO3 (mp-19417) | 0.1973 | 0.012 | 3 |
TiZnO3 (mp-14142) | 0.1429 | 0.028 | 3 |
Li3MnNb4O12 (mp-782651) | 0.3952 | 0.185 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.3426 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.3567 | 0.030 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.3555 | 0.008 | 4 |
LiCoOF2 (mp-849507) | 0.3263 | 0.345 | 4 |
Sc2O3 (mp-755313) | 0.4390 | 0.039 | 2 |
Y2O3 (mp-754759) | 0.4321 | 0.051 | 2 |
Cr3N2 (mp-1014444) | 0.4380 | 0.155 | 2 |
Ga2O3 (mp-1243) | 0.4351 | 0.030 | 2 |
In2O3 (mp-22323) | 0.4295 | 0.029 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5408 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6203 | 0.080 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6861 | 0.089 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6077 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6741 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv O |
Final Energy/Atom-8.5891 eV |
Corrected Energy-93.4663 eV
-93.4663 eV = -85.8908 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)