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-2.930 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiMnO3 |
Band Gap1.801 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 MauguinR3c [161] |
HallR 3 2"c |
Point Groupm |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.000 | 287.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 167.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 167.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 287.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.013 | 167.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.018 | 167.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.025 | 287.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.028 | 191.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.035 | 309.5 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.040 | 294.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.050 | 77.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.060 | 143.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 0.064 | 129.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.070 | 127.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.070 | 73.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.072 | 143.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.077 | 47.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.080 | 311.3 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.081 | 335.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.081 | 287.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.082 | 71.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.096 | 254.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.113 | 127.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 0.115 | 129.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.115 | 287.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.116 | 73.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.121 | 191.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.124 | 287.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.126 | 77.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.128 | 23.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.137 | 71.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.141 | 311.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.142 | 154.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.149 | 287.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.152 | 311.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.169 | 167.6 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.171 | 254.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.198 | 215.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.205 | 311.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.205 | 232.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.209 | 95.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.231 | 119.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.236 | 311.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.255 | 23.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.260 | 287.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.266 | 232.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.281 | 73.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.283 | 359.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.285 | 215.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.289 | 311.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
279 | 129 | 85 | 19 | 0 | 0 |
129 | 279 | 85 | -19 | 0 | 0 |
85 | 85 | 190 | 0 | 0 | 0 |
19 | -19 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 19 |
0 | 0 | 0 | 0 | 19 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -2.2 | -1.3 | -2.7 | 0.0 | 0.0 |
-2.2 | 5.2 | -1.3 | 2.7 | -0.0 | 0.0 |
-1.3 | -1.3 | 6.4 | 0.0 | -0.0 | -0.0 |
-2.7 | 2.7 | -0.0 | 21.4 | 0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | 0.0 | 21.4 | -5.4 |
0.0 | 0.0 | -0.0 | -0.0 | -5.4 | 14.6 |
Shear Modulus GV66 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.31 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 2.48588 | -1.18833 |
-1.18833 | 1.18832 | 0.00000 | 2.48587 | 0.00000 | 0.00000 |
1.44570 | 1.44570 | 3.21567 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max3.81059 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.34 | -0.00 | -0.00 |
-0.00 | 6.34 | 0.00 |
-0.00 | 0.00 | 5.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
32.00 | -0.00 | -0.00 |
-0.00 | 32.00 | 0.00 |
-0.00 | 0.00 | 20.86 |
Polycrystalline dielectric constant
εpoly∞
5.98
|
Polycrystalline dielectric constant
εpoly
28.29
|
Refractive Index n2.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiFeO3 (mp-19270) | 0.2384 | 0.032 | 3 |
TiZnO3 (mp-1078470) | 0.2156 | 0.055 | 3 |
LiNbO3 (mp-3731) | 0.1646 | 0.000 | 3 |
TiMnO3 (mp-819044) | 0.0294 | 0.036 | 3 |
TiFeO3 (mp-556816) | 0.2385 | 0.032 | 3 |
Li3Nb4NiO12 (mp-772009) | 0.2706 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.3152 | 0.030 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.3273 | 0.015 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.3098 | 0.008 | 4 |
LiCoOF2 (mp-849507) | 0.3413 | 0.345 | 4 |
Y2O3 (mp-775906) | 0.4548 | 0.063 | 2 |
Fe2O3 (mp-715276) | 0.4503 | 0.086 | 2 |
Cr3N2 (mp-1014444) | 0.4334 | 0.155 | 2 |
Al2O3 (mp-1938) | 0.4549 | 0.093 | 2 |
In2O3 (mp-22323) | 0.4623 | 0.029 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5168 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5829 | 0.081 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5920 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5844 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5945 | 0.181 | 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-8.5528 eV |
Corrected Energy-185.9713 eV
Uncorrected energy = -171.0553 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -185.9713 eV
|
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)