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-0.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToI2O5 + I |
Band Gap1.522 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 228.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 302.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 228.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 252.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 197.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 120.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 302.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 302.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 241.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 241.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 256.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 228.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 197.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 285.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 58.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 302.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 285.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 295.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 166.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 171.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 166.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 171.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 285.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 295.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 228.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 302.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 228.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 302.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 295.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 -1> | 256.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 285.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 166.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 292.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 242.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 228.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 168.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 228.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 256.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 302.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 295.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 292.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 181.2 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.15 | 0.00 | 0.86 |
0.00 | 4.83 | 0.00 |
0.86 | 0.00 | 4.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.23 | 0.00 | 5.62 |
0.00 | 21.32 | 0.00 |
5.62 | 0.00 | 8.21 |
Polycrystalline dielectric constant
εpoly∞
5.11
|
Polycrystalline dielectric constant
εpoly
16.59
|
Refractive Index n2.26 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H5N2Cl (mp-644118) | 0.5794 | 1.356 | 3 |
Te2O3F2 (mp-29185) | 0.5171 | 0.000 | 3 |
TeOF2 (mp-558387) | 0.6200 | 0.000 | 3 |
SbBrO (mp-768372) | 0.6162 | 0.000 | 3 |
Tl2Te2O5 (mp-29690) | 0.5282 | 0.000 | 3 |
Cu2Te2Br2O5 (mp-542807) | 0.6737 | 0.016 | 4 |
LiVOF3 (mp-765498) | 0.7063 | 0.071 | 4 |
Cu2Te2Cl2O5 (mp-581276) | 0.7182 | 0.009 | 4 |
TeO2 (mp-8377) | 0.7222 | 0.011 | 2 |
Al4C3 (mp-743752) | 0.6780 | 0.585 | 2 |
I2O5 (mp-23261) | 0.7341 | 0.000 | 2 |
TeO2 (mp-2125) | 0.7355 | 0.000 | 2 |
S (mp-608100) | 0.7295 | 0.440 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: I O |
Final Energy/Atom-4.0451 eV |
Corrected Energy-108.3195 eV
-108.3195 eV = -97.0828 eV (uncorrected energy) - 11.2366 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)