Final Magnetic Moment0.009 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-1.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.560 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 228.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 228.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 228.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 320.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 281.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 187.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 149.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 320.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 249.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 237.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 281.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 182.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 316.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 271.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 320.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 271.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 91.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 320.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 228.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 199.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 50.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.0 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 237.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 228.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 135.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 100.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 182.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 320.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 281.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 199.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 349.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 349.8 |
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 | 0.00000 | 0.09509 | -0.03765 |
-0.03765 | 0.03765 | 0.00000 | 0.09509 | 0.00000 | 0.00000 |
-0.09998 | -0.09998 | 0.14229 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.20060 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.87 | -0.00 | 0.00 |
-0.00 | 4.87 | 0.00 |
0.00 | 0.00 | 4.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.20 | -0.00 | 0.00 |
-0.00 | 16.20 | 0.00 |
0.00 | 0.00 | 9.43 |
Polycrystalline dielectric constant
εpoly∞
4.80
|
Polycrystalline dielectric constant
εpoly
13.94
|
Refractive Index n2.19 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3SiO5 (mp-641754) | 0.6567 | 0.020 | 3 |
Ca3SiO5 (mp-554141) | 0.5950 | 0.061 | 3 |
Sr7GeN6 (mp-568436) | 0.6705 | 0.001 | 3 |
Na3FeO3 (mp-566513) | 0.6087 | 0.000 | 3 |
Ca7SiN6 (mp-1029474) | 0.6724 | 0.000 | 3 |
Li2CrSiO5 (mp-761444) | 0.6279 | 0.087 | 4 |
Li2MnPO5 (mp-865136) | 0.5081 | 0.272 | 4 |
Li2VSiO5 (mp-767449) | 0.5893 | 0.143 | 4 |
Li2FePO5 (mp-861176) | 0.5065 | 0.274 | 4 |
Li2CrPO5 (mp-761451) | 0.5073 | 0.146 | 4 |
Li5CrP2(O4F)2 (mp-770679) | 0.5511 | 0.037 | 5 |
Li5VP2(O4F)2 (mp-762793) | 0.5645 | 0.073 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.5396 | 0.036 | 5 |
Li2CrPO4F (mp-763733) | 0.5433 | 0.024 | 5 |
Li2VPO4F (mp-849509) | 0.5934 | 0.365 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ag Mo_pv Cl O F |
Final Energy/Atom-4.9252 eV |
Corrected Energy-105.5570 eV
-105.5570 eV = -93.5790 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 4.9160 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)