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-2.768 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.308 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 154.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 263.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 154.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 263.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 206.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 131.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 258.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 221.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 263.7 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 242.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 263.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 221.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 195.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 263.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 87.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 97.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 121.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 284.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 154.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 284.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 263.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 258.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 51.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 258.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 284.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 206.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 309.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 213.5 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 263.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 258.0 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 263.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 206.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 206.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 103.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 154.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 71.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 293.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 258.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 51.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 258.0 |
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) |
||
---|---|---|
3.78 | -0.00 | -0.00 |
-0.00 | 3.83 | 0.00 |
-0.00 | 0.00 | 3.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.22 | -0.00 | -0.00 |
-0.00 | 10.29 | 0.00 |
-0.00 | 0.00 | 9.45 |
Polycrystalline dielectric constant
εpoly∞
3.76
|
Polycrystalline dielectric constant
εpoly
9.65
|
Refractive Index n1.94 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(AsO4)2 (mp-770741) | 0.1207 | 0.027 | 3 |
V2Zn3O8 (mp-19582) | 0.1236 | 0.031 | 3 |
V2Co3O8 (mp-540833) | 0.0977 | 0.297 | 3 |
V2Co3O8 (mp-555705) | 0.1321 | 0.297 | 3 |
V2Ni3O8 (mp-542151) | 0.1367 | 0.000 | 3 |
Li2V3O3F5 (mp-764201) | 0.4089 | 0.074 | 4 |
Mg3Si(O2F)2 (mp-558458) | 0.3877 | 0.000 | 4 |
Li4Fe7(OF7)2 (mp-764675) | 0.4086 | 0.413 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.4140 | 0.000 | 4 |
Li4Mn7(OF7)2 (mp-763819) | 0.4079 | 0.079 | 4 |
Fe21O32 (mp-698578) | 0.4139 | 0.195 | 2 |
Al2O3 (mp-759943) | 0.3677 | 0.035 | 2 |
Fe43O64 (mp-705779) | 0.4346 | 0.120 | 2 |
Al2O3 (mp-32570) | 0.3632 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.4309 | 0.225 | 2 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.6060 | 0.037 | 5 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.6545 | 0.066 | 5 |
Li4Mn3Nb3(TeO8)2 (mp-778817) | 0.6804 | 0.090 | 5 |
LiAlPO4F (mp-41795) | 0.6161 | 0.009 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.6693 | 0.118 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6087 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Mg_pv V_pv O |
Final Energy/Atom-6.8873 eV |
Corrected Energy-196.8630 eV
Uncorrected energy = -179.0710 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -196.8630 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)