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-1.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO3 + Li2TeO4 + V2O5 |
Band Gap1.465 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 176.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.2 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 230.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 185.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 307.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 304.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 176.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 341.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 341.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 281.5 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 176.9 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 200.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 281.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 332.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 255.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 204.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 281.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 243.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 230.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 281.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 192.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 219.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 306.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 61.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 124.4 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 243.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 230.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 255.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 246.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 87.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 43.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 290.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 185.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 185.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 304.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 195.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 179.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 185.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 204.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 243.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 308.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 332.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 321.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 292.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 195.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 281.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.31645 | 0.00000 | -0.13394 |
-0.02871 | 0.18582 | 0.08550 | 0.00000 | 0.04626 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.05688 | 0.00000 | 0.00952 |
Piezoelectric Modulus ‖eij‖max0.34818 C/m2 |
Crystallographic Direction vmax |
---|
-6.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.38 | 0.00 | 0.04 |
0.00 | 5.18 | 0.00 |
0.04 | 0.00 | 4.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.15 | 0.00 | -9.12 |
0.00 | 15.67 | 0.00 |
-9.12 | 0.00 | 22.46 |
Polycrystalline dielectric constant
εpoly∞
4.96
|
Polycrystalline dielectric constant
εpoly
19.76
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3(OF3)2 (mp-767627) | 0.4418 | 0.074 | 3 |
V3(OF3)2 (mp-764333) | 0.4096 | 0.173 | 3 |
Fe3(OF3)2 (mp-778552) | 0.4395 | 0.649 | 3 |
Mn2O2F3 (mp-766920) | 0.4621 | 0.086 | 3 |
Fe2O2F3 (mp-777606) | 0.4646 | 0.135 | 3 |
LiNb(TeO4)3 (mp-758389) | 0.1681 | 0.013 | 4 |
LiSb(TeO4)3 (mp-849732) | 0.2412 | 0.008 | 4 |
LiSb(TeO4)3 (mp-761825) | 0.2020 | 0.001 | 4 |
LiV(TeO4)3 (mp-771866) | 0.2206 | 0.031 | 4 |
LiNb(TeO4)3 (mp-849223) | 0.3430 | 0.015 | 4 |
Mn7F18 (mp-765911) | 0.6355 | 0.041 | 2 |
V6F13 (mp-767323) | 0.5250 | 0.077 | 2 |
Re3O8 (mp-32795) | 0.6489 | 0.189 | 2 |
W3O8 (mvc-788) | 0.6143 | 0.137 | 2 |
Sb2O5 (mvc-8472) | 0.6659 | 0.037 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Te O |
Final Energy/Atom-5.7447 eV |
Corrected Energy-107.7690 eV
-107.7690 eV = -97.6596 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 1.6820 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)