Final Magnetic Moment0.991 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-1.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCr3O8 |
Band Gap1.723 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 255.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 238.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 151.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 163.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 163.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 81.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 245.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 45.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 127.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 163.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 227.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 227.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 227.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 255.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 144.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 181.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 280.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 318.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 151.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 318.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 318.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.7 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 245.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 45.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 227.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 245.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 227.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 227.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 181.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 181.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 163.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 136.3 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-770220) | 0.6410 | 0.212 | 3 |
MgMo2O7 (mp-504620) | 0.6267 | 0.000 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.6659 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.6291 | 0.353 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.6108 | 0.258 | 3 |
CrPHO5 (mp-774136) | 0.5343 | 0.027 | 4 |
SnPHO5 (mp-775543) | 0.5238 | 0.000 | 4 |
FePHO5 (mp-767277) | 0.5017 | 0.145 | 4 |
MnPHO5 (mp-775096) | 0.4840 | 0.031 | 4 |
TiPHO5 (mp-754297) | 0.4948 | 0.025 | 4 |
Cr19O48 (mp-850874) | 0.6897 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7469 | 0.085 | 2 |
Cr8O21 (mp-565489) | 0.7325 | 0.040 | 2 |
Cr5O12 (mp-19575) | 0.6363 | 0.142 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5646 | 0.046 | 5 |
Mg7VFeMo15O56 (mp-743786) | 0.6242 | 0.020 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.5451 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.5468 | 0.052 | 5 |
MgVFeMo3O14 (mp-705896) | 0.6049 | 0.124 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6926 | 0.173 | 6 |
InBP2H5NO9 (mp-752709) | 0.6546 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7044 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6690 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7085 | 0.041 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.6974 eV |
Corrected Energy-367.4474 eV
Uncorrected energy = -321.4754 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 12.0 atoms) = -23.9880 eV
Corrected energy = -367.4474 eV
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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)