Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.734 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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 ToLi2Si2O5 + Cr2O3 |
Band Gap2.905 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 284.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 239.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 291.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 341.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 291.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 170.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 341.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 146.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 341.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 239.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 209.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 278.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 278.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 284.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 284.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 319.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 204.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 255.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 87.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 189.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 239.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 321.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 243.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 316.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 87.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 189.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 189.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 316.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 227.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 319.7 |
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 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.81 | 0.00 | 0.00 |
0.00 | 2.99 | 0.00 |
0.00 | 0.00 | 3.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.61 | 0.00 | 0.00 |
0.00 | 7.24 | 0.00 |
0.00 | 0.00 | 8.89 |
Polycrystalline dielectric constant
εpoly∞
3.57
|
Polycrystalline dielectric constant
εpoly
8.25
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn2O4 (mp-771583) | 0.4032 | 0.049 | 3 |
Mn2AlO4 (mp-769986) | 0.3723 | 0.066 | 3 |
Mg2SiO4 (mp-554396) | 0.3619 | 0.223 | 3 |
Mg2SiO4 (mp-560321) | 0.3728 | 0.169 | 3 |
Mn2BeO4 (mp-770881) | 0.3210 | 0.039 | 3 |
MgAlBO4 (mp-8376) | 0.3269 | 0.000 | 4 |
LiVSiO4 (mp-767447) | 0.1219 | 0.053 | 4 |
CaMgGeO4 (mp-558362) | 0.2459 | 0.000 | 4 |
LiCoSiO4 (mp-762860) | 0.2862 | 0.107 | 4 |
LiMnSiO4 (mp-780825) | 0.3175 | 0.073 | 4 |
Si3N4 (mp-641539) | 0.5267 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5133 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5841 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5048 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.6078 | 0.060 | 2 |
Li4Cr3Fe2Sb3O16 (mp-773763) | 0.4087 | 0.592 | 5 |
Li4Cr3Ni2Sb3O16 (mp-769736) | 0.4211 | 0.071 | 5 |
Li4Fe3Co2Sb3O16 (mp-776141) | 0.4345 | 0.095 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.4160 | 0.150 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.4103 | 0.221 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.5739 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5796 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5769 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5789 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5807 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.2994 eV |
Corrected Energy-223.6723 eV
-223.6723 eV = -204.3837 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
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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)