Final Magnetic Moment4.001 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-2.755 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 + Cr |
Band Gap1.600 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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> | <1 0 1> | 126.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 213.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 253.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 202.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 252.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 202.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 202.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 144.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 101.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 252.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 216.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 101.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 202.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 126.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 208.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 216.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 216.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 72.3 |
Al (mp-134) | <1 0 0> | <1 1 1> | 145.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 71.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 284.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 289.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 284.7 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 126.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 213.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 289.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 284.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 253.6 |
C (mp-66) | <1 0 0> | <0 1 1> | 101.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 71.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 284.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 252.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 213.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 284.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 208.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 104.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 145.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 252.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 284.7 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 289.2 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 126.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 213.5 |
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 |
---|---|---|---|
Sr10Ga6O19 (mp-680384) | 0.6112 | 0.012 | 3 |
Na15Mo7N19 (mp-1029862) | 0.6673 | 0.000 | 3 |
Na15Cr7N19 (mp-1029705) | 0.6920 | 0.000 | 3 |
Na15Re7N19 (mp-1029650) | 0.5610 | 0.000 | 3 |
Ca3(AlN2)2 (mp-29820) | 0.6267 | 0.000 | 3 |
Li2Fe(SiO3)2 (mp-863888) | 0.5911 | 0.076 | 4 |
Li2V(SiO3)2 (mp-767575) | 0.5479 | 0.081 | 4 |
Li2Si2NiO6 (mp-766931) | 0.5881 | 0.081 | 4 |
Li2Mn(SiO3)2 (mp-763718) | 0.4562 | 0.079 | 4 |
Li2Fe(SiO3)2 (mp-763624) | 0.5431 | 0.080 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5345 | 0.071 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.6371 | 0.071 | 5 |
Li4Ni5Te(PO4)6 (mp-775640) | 0.6468 | 0.095 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.6249 | 0.010 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.6320 | 0.010 | 5 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.7116 | 0.118 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.7069 | 0.106 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.7045 | 0.083 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.6881 | 0.100 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.7175 | 0.083 | 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-7.0900 eV |
Corrected Energy-505.2975 eV
-505.2975 eV = -467.9371 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 12.0780 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)