Final Magnetic Moment4.000 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-2.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + Cr2O3 + Cr |
Band Gap1.546 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 MauguinPna21 [33] |
HallP 2c 2n |
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) | <0 0 1> | <1 1 0> | 269.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 287.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 320.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 269.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 192.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 303.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 272.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 320.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 320.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 256.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 269.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 272.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 256.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 327.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 192.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 218.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 236.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 236.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 101.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 303.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 236.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 303.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 202.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 269.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 33.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 128.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 71.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 89.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 101.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 168.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 303.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 163.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 327.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 236.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 303.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 218.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 168.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 78.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 236.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 163.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 54.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 272.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3VO4 (mp-780545) | 0.3274 | 0.000 | 3 |
Li3PO4 (mp-2878) | 0.2016 | 0.001 | 3 |
Na3FeO4 (mp-849404) | 0.2977 | 0.032 | 3 |
Li3VO4 (mp-583094) | 0.2154 | 0.003 | 3 |
Li3PS4 (mp-1097036) | 0.1315 | 0.016 | 3 |
Li2SiNiO4 (mp-767648) | 0.0915 | 0.028 | 4 |
Li2FeSiO4 (mp-763645) | 0.1251 | 0.005 | 4 |
Li2CuSiO4 (mp-758743) | 0.1438 | 0.076 | 4 |
Li2MnSiO4 (mp-783909) | 0.1385 | 0.009 | 4 |
Li2MgSiO4 (mp-11189) | 0.1378 | 0.000 | 4 |
CdP2 (mp-913) | 0.6609 | 0.000 | 2 |
SnN (mvc-13927) | 0.6866 | 0.301 | 2 |
ZnP2 (mp-680550) | 0.6846 | 0.190 | 2 |
ZnP2 (mp-1392) | 0.7028 | 0.004 | 2 |
CdP2 (mp-12112) | 0.6598 | 0.000 | 2 |
Si (mp-16220) | 0.6629 | 0.339 | 1 |
Si (mp-971661) | 0.6467 | 0.082 | 1 |
C (mp-1078845) | 0.7444 | 0.266 | 1 |
Si (mp-1095269) | 0.6716 | 0.096 | 1 |
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-6.8018 eV |
Corrected Energy-236.9472 eV
-236.9472 eV = -217.6586 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)