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-1.906 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3TeO6 |
Band Gap0.537 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 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 102.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 333.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 307.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 230.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 204.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 230.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 230.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 333.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 233.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 281.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 281.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 333.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 256.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 102.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 307.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 333.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 163.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 333.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 153.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 25.6 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 81.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 281.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 333.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 307.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 134.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 230.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 120 | 73 | 12 | 4 | 0 |
120 | 227 | 73 | -12 | -4 | 0 |
73 | 73 | 156 | 0 | 0 | 0 |
12 | -12 | 0 | 43 | 0 | -4 |
4 | -4 | 0 | 0 | 43 | 12 |
0 | 0 | 0 | -4 | 12 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -3.2 | -1.7 | -2.7 | -0.9 | -0.0 |
-3.2 | 6.8 | -1.7 | 2.7 | 0.9 | -0.0 |
-1.7 | -1.7 | 8.0 | -0.0 | -0.0 | 0.0 |
-2.7 | 2.7 | -0.0 | 25.0 | -0.0 | 1.8 |
-0.9 | 0.9 | -0.0 | -0.0 | 25.0 | -5.4 |
-0.0 | -0.0 | 0.0 | 1.8 | -5.4 | 20.0 |
Shear Modulus GV51 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR119 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.32 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.22811 | -0.22811 | 0.00000 | -0.05259 | 0.18505 | -0.07717 |
-0.07717 | 0.07717 | 0.00000 | 0.18505 | 0.05258 | -0.22811 |
0.27866 | 0.27866 | 0.96662 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.04387 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
3.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.70 | 0.00 | -0.00 |
-0.00 | 4.70 | -0.00 |
0.00 | -0.00 | 4.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.35 | 0.00 | -0.00 |
-0.00 | 12.35 | 0.00 |
0.00 | 0.00 | 16.68 |
Polycrystalline dielectric constant
εpoly∞
4.63
|
Polycrystalline dielectric constant
εpoly
13.79
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeO3 (mp-771612) | 0.3287 | 0.140 | 3 |
Nb2Co4O9 (mp-638676) | 0.3127 | 0.000 | 3 |
MgSiO3 (mp-5924) | 0.3210 | 0.135 | 3 |
CdBiO3 (mp-755478) | 0.2777 | 0.000 | 3 |
Na3InCl6 (mp-23503) | 0.3270 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.2648 | 0.185 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.2468 | 0.038 | 4 |
Li4Nb3TeO12 (mp-755915) | 0.2435 | 0.040 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2540 | 0.100 | 4 |
Mn2FeWO6 (mp-1078277) | 0.1844 | 0.115 | 4 |
Mn2O3 (mp-565203) | 0.4088 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.4280 | 0.007 | 2 |
Te2Ir (mp-1551) | 0.4248 | 0.006 | 2 |
Mn2O3 (mp-562091) | 0.4393 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.4126 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.4544 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.2427 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.3565 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3419 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.3890 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Te O |
Final Energy/Atom-7.0125 eV |
Corrected Energy-158.7620 eV
-158.7620 eV = -140.2494 eV (uncorrected energy) - 10.0851 eV (MP Advanced Correction) - 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)