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-2.613 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + TiO2 |
Band Gap0.293 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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 1 0> | <0 0 1> | 0.003 | 128.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.005 | 128.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.008 | 203.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.009 | 157.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.013 | 157.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.014 | 114.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.015 | 356.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.015 | 114.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.016 | 228.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.017 | 228.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.025 | 71.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.039 | 114.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.043 | 252.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.044 | 199.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.049 | 180.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.049 | 264.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.051 | 299.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.056 | 271.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.058 | 128.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.061 | 203.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.062 | 356.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.074 | 114.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.075 | 242.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.076 | 71.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.087 | 128.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.088 | 153.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.094 | 349.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.095 | 314.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.097 | 157.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.098 | 116.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.107 | 128.5 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.108 | 242.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.112 | 108.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.123 | 271.2 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 1> | 0.124 | 155.1 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.138 | 252.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.138 | 193.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.139 | 99.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 0.144 | 211.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.152 | 28.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.155 | 254.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.155 | 157.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.156 | 157.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.157 | 349.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.171 | 14.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.176 | 128.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.184 | 71.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.193 | 252.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.194 | 128.5 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.205 | 256.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
353 | 83 | 106 | 0 | 0 | 0 |
83 | 353 | 106 | 0 | 0 | 0 |
106 | 106 | 221 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.4 | -1.4 | 0 | 0 | 0 |
-0.4 | 3.3 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 20.5 | 0 | 0 |
0 | 0 | 0 | 0 | 20.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.4 |
Shear Modulus GV73 GPa |
Bulk Modulus KV168 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.32 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.13443 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -1.13443 | 0.00000 | 0.00000 |
0.65728 | -0.65728 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.13443 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.32 | 0.00 | 0.00 |
0.00 | 10.32 | 0.00 |
0.00 | 0.00 | 7.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
33.81 | 0.00 | 0.00 |
0.00 | 33.81 | 0.00 |
0.00 | 0.00 | 15.98 |
Polycrystalline dielectric constant
εpoly∞
9.39
|
Polycrystalline dielectric constant
εpoly
27.87
|
Refractive Index n3.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-780818) | 0.0878 | 0.043 | 3 |
TiFeO4 (mp-773534) | 0.1163 | 0.103 | 3 |
NbFeO4 (mp-774156) | 0.0883 | 0.023 | 3 |
MnSbO4 (mp-774143) | 0.1118 | 0.064 | 3 |
Ti15NbO32 (mp-1099073) | 0.1146 | 0.004 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.3402 | 0.081 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.4988 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5031 | 0.103 | 4 |
LiV(OF)2 (mp-764229) | 0.4968 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.4971 | 0.014 | 4 |
IrO2 (mp-1014261) | 0.1695 | 0.263 | 2 |
SnO2 (mp-755071) | 0.1671 | 0.057 | 2 |
TiO2 (mp-390) | 0.1328 | 0.006 | 2 |
CeSe2 (mp-1080295) | 0.1741 | 0.096 | 2 |
TiO2 (mp-34688) | 0.1594 | 0.008 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv O |
Final Energy/Atom-8.0061 eV |
Corrected Energy-104.9057 eV
Uncorrected energy = -96.0737 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -104.9057 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)