Final Magnetic Moment0.000 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-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + Li2CrO4 + O2 |
Band Gap2.399 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 289.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 155.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 127.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 207.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 124.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 124.5 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 157.7 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 259.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 124.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 58.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 207.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 190.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 165.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 165.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 207.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 207.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 290.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 289.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 317.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 289.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 291.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 311.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 157.7 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 208.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 190.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 254.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 190.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 124.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 249.0 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 315.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 207.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 254.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 124.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 165.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 165.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 165.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 189.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 314.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 290.5 |
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 |
---|---|---|---|
Be2P2O7 (mp-779108) | 0.7045 | 0.019 | 3 |
LiPO3 (mp-557189) | 0.7408 | 0.001 | 3 |
SnGeO3 (mp-769144) | 0.6989 | 0.000 | 3 |
LiVTeO5 (mp-631247) | 0.5927 | 0.092 | 4 |
LiCoP2O7 (mp-540133) | 0.5992 | 0.061 | 4 |
LiHSO4 (mp-643458) | 0.5200 | 0.000 | 4 |
LiCoP2O7 (mp-585246) | 0.6038 | 0.061 | 4 |
LiNiP2O7 (mp-540164) | 0.5836 | 0.108 | 4 |
SiO2 (mp-561301) | 0.7338 | 0.494 | 2 |
CeSe2 (mp-1087554) | 0.7004 | 0.569 | 2 |
LiFeP2HO7 (mp-780554) | 0.7208 | 0.057 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6787 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.7264 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.3044 eV |
Corrected Energy-156.5813 eV
-156.5813 eV = -138.6972 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 8.0520 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)