Final Magnetic Moment11.000 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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiVO2 |
Band Gap2.014 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 316.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 140.1 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 272.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 307.3 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 213.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 275.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 322.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 294.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 264.6 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 214.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 245.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 210.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 285.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 323.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 294.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 323.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 285.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 253.3 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 161.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 235.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.8 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 213.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 117.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 205.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 268.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 323.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 294.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 122.9 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 214.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 272.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 264.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 140.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 264.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 161.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 253.3 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 161.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 -1> | 214.9 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 264.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 235.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 235.2 |
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 |
---|---|---|---|
NaYbO2 (mp-752924) | 0.1272 | 0.095 | 3 |
LiWO2 (mp-25647) | 0.1184 | 0.320 | 3 |
LiNiO2 (mp-25592) | 0.1043 | 0.012 | 3 |
LiMnO2 (mp-25539) | 0.1056 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.1176 | 0.000 | 3 |
Li3VCr2O6 (mp-770041) | 0.0445 | 0.002 | 4 |
Li4Cr3FeO8 (mp-769758) | 0.0479 | 0.502 | 4 |
Li4V3CrO8 (mp-769614) | 0.0453 | 0.202 | 4 |
Li4VCr3O8 (mp-769595) | 0.0214 | 0.010 | 4 |
Li4VCr3O8 (mp-769609) | 0.0214 | 0.010 | 4 |
Bi2Te3 (mp-568390) | 0.1954 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2348 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2017 | 0.530 | 2 |
SrN (mp-1078609) | 0.2574 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2504 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6227 | 0.139 | 5 |
Hg (mp-982872) | 0.3239 | 0.020 | 1 |
Sb (mp-632286) | 0.4109 | 0.059 | 1 |
Se (mp-7755) | 0.3893 | 0.181 | 1 |
Te (mp-10654) | 0.3435 | 0.047 | 1 |
Te (mp-105) | 0.3107 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-6.9040 eV |
Corrected Energy-247.6063 eV
-247.6063 eV = -220.9277 eV (uncorrected energy) - 15.4420 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)