Final Magnetic Moment0.001 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-1.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCr3O8 + Li2CrO4 + O2 |
Band Gap1.511 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 192.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 283.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 189.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 217.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 217.0 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 263.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 189.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 283.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 257.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 284.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 284.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 257.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 321.5 |
Mg (mp-153) | <1 1 0> | <1 -1 1> | 263.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 283.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 192.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 283.1 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 217.0 |
C (mp-66) | <1 1 0> | <0 1 -1> | 284.5 |
InP (mp-20351) | <1 0 0> | <0 1 -1> | 284.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 283.1 |
Mg (mp-153) | <1 0 0> | <1 -1 -1> | 151.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 321.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 140.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 321.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 94.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 170.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 217.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 217.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 321.5 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 283.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 0> | 126.7 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 217.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 321.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 283.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 192.9 |
C (mp-48) | <1 0 1> | <1 0 -1> | 217.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 283.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 -1> | 284.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 321.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 321.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 128.6 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 239.3 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 283.1 |
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 |
---|---|---|---|
V6CuO15 (mp-763150) | 0.4341 | 0.023 | 3 |
Li2Mo4O13 (mp-567176) | 0.4837 | 0.012 | 3 |
Li2Mo4O13 (mp-555849) | 0.4565 | 0.015 | 3 |
Li2Cr4O13 (mp-781054) | 0.1712 | 0.100 | 3 |
Li2Mo4O13 (mp-579105) | 0.4626 | 0.012 | 3 |
BaNb3NO7 (mp-755370) | 0.6946 | 0.067 | 4 |
BaNb3NO7 (mp-755621) | 0.6718 | 0.076 | 4 |
BaNb3NO7 (mp-776448) | 0.6702 | 0.080 | 4 |
Ag2Mo3SeO12 (mp-566624) | 0.7064 | 0.009 | 4 |
V9O22 (mp-850238) | 0.5595 | 0.035 | 2 |
V3O7 (mp-622640) | 0.6050 | 0.008 | 2 |
V12O29 (mp-774272) | 0.5323 | 0.033 | 2 |
V2O5 (mp-25646) | 0.5582 | 0.030 | 2 |
V4O9 (mp-504533) | 0.6039 | 0.025 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.3792 eV |
Corrected Energy-415.1588 eV
-415.1588 eV = -363.6135 eV (uncorrected energy) - 27.3893 eV (MP Anion Correction) - 24.1560 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)