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-2.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.243 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 + Cr |
Band Gap1.436 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 157.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 145.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 313.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 208.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 52.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 154.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 52.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 313.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 208.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 154.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 313.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 261.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 145.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 208.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 145.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 154.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 261.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 313.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 208.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 261.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 313.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 149.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 313.2 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 313.2 |
C (mp-48) | <0 0 1> | <1 0 1> | 157.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 156.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 156.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 261.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 156.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 261.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 52.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 149.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.5403 | 0.026 | 3 |
Li4P2O7 (mp-554577) | 0.5030 | 0.000 | 3 |
Na2V2O5 (mp-764595) | 0.5450 | 0.138 | 3 |
Li4P2O7 (mp-1020027) | 0.4810 | 0.018 | 3 |
Li4P2O7 (mp-28450) | 0.5172 | 0.000 | 3 |
Li2Si2NiO6 (mp-765434) | 0.3394 | 0.038 | 4 |
Li4Sn(PO4)2 (mp-774623) | 0.3820 | 0.045 | 4 |
LiMnPO4 (mp-765846) | 0.4160 | 0.087 | 4 |
Li2CuAsO4 (mp-756323) | 0.4162 | 0.095 | 4 |
Li2Cu(SiO3)2 (mp-757685) | 0.4151 | 0.076 | 4 |
Ag3P11 (mp-27821) | 0.7408 | 0.000 | 2 |
Zn3GaB6PO12 (mp-39215) | 0.7296 | 0.000 | 5 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.7178 | 0.037 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.7114 | 0.057 | 5 |
Al12Si12Ag16S5O48 (mp-677726) | 0.6694 | 0.106 | 5 |
Li2PWO4F (mp-25728) | 0.7195 | 0.352 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.5935 | 0.000 | 6 |
Na4BeAlSi4ClO12 (mp-42508) | 0.6919 | 0.046 | 6 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7376 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6683 | 0.003 | 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-6.9367 eV |
Corrected Energy-165.0599 eV
-165.0599 eV = -152.6064 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.0260 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)