Final Magnetic Moment1.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + CrPO4 + O2 |
Band Gap1.296 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 118.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 285.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 285.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 247.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 285.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.9 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 142.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 142.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 145.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 123.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 285.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 145.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 123.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 123.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 142.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 145.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 145.9 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 162.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 213.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 145.9 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 236.6 |
C (mp-48) | <0 0 1> | <1 1 -1> | 142.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 236.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 145.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 118.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 213.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 162.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 1> | 162.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 236.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 213.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 236.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 118.3 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 145.9 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 -1> | 123.5 |
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 |
---|---|---|---|
Bi5(PO4)6 (mp-673116) | 0.6566 | 0.139 | 3 |
Mo2P3O13 (mp-705358) | 0.5286 | 0.027 | 3 |
Cr2P3O13 (mp-540528) | 0.5999 | 0.092 | 3 |
Mo2P3O13 (mp-540536) | 0.5252 | 0.009 | 3 |
Cr(PO4)2 (mp-697815) | 0.5682 | 0.189 | 3 |
LiMo2P3O13 (mp-705380) | 0.3308 | 0.054 | 4 |
LiP3W2O13 (mp-763650) | 0.4027 | 0.101 | 4 |
BaMgP2O7 (mp-18343) | 0.5431 | 0.000 | 4 |
CsVSO6 (mp-642284) | 0.4884 | 0.007 | 4 |
KMo2P3O13 (mp-566874) | 0.2770 | 0.000 | 4 |
CsKMo4(P3O13)2 (mp-699557) | 0.6552 | 0.002 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.7214 | 0.056 | 5 |
BaCo2P2H2O9 (mp-644003) | 0.7353 | 0.018 | 5 |
KBS4(ClO3)4 (mp-560423) | 0.7404 | 0.000 | 5 |
Na2Al2S3(Cl4O3)2 (mp-648140) | 0.6579 | 0.017 | 5 |
BaCoBP2HO9 (mp-25676) | 0.6808 | 0.028 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.9464 eV |
Corrected Energy-290.2733 eV
-290.2733 eV = -263.9617 eV (uncorrected energy) - 18.2595 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)