Final Magnetic Moment3.000 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-2.651 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 |
Band Gap2.919 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 213.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 292.4 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 238.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.0 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 199.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 292.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 229.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 245.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 242.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 292.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 158.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 317.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 229.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 317.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 229.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 303.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 238.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 303.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 238.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 238.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 303.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 330.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 275.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 238.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 305.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 292.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 245.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 165.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 229.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 199.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 299.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 317.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 242.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 305.3 |
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 |
---|---|---|---|
Co3(P2O7)2 (mvc-12220) | 0.3774 | 0.025 | 3 |
Ni3(P2O7)2 (mvc-11990) | 0.3974 | 0.060 | 3 |
Cr3(P2O7)2 (mp-540180) | 0.3563 | 0.038 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.3508 | 0.038 | 3 |
Co3(P2O7)2 (mp-540500) | 0.3389 | 0.025 | 3 |
LiTiP2O7 (mp-758145) | 0.2779 | 0.097 | 4 |
LiFeP2O7 (mp-31854) | 0.1018 | 0.036 | 4 |
LiMoP2O7 (mp-32045) | 0.2614 | 0.042 | 4 |
LiVP2O7 (mp-32476) | 0.1457 | 0.030 | 4 |
LiNi2P3O11 (mp-32389) | 0.2914 | 0.093 | 4 |
FeO2 (mvc-11999) | 0.6621 | 0.372 | 2 |
CrO2 (mvc-11581) | 0.5959 | 0.166 | 2 |
Cr5O12 (mp-19575) | 0.6746 | 0.025 | 2 |
VO2 (mvc-6918) | 0.5936 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6421 | 0.281 | 2 |
Li2VCr(P2O7)2 (mp-764239) | 0.4424 | 0.000 | 5 |
Li2MnV(P2O7)2 (mp-779869) | 0.4446 | 0.019 | 5 |
Li2VFe(P2O7)2 (mp-763861) | 0.4449 | 0.004 | 5 |
LiCrPO4F (mp-770575) | 0.3758 | 0.054 | 5 |
LiMnPO4F (mp-762774) | 0.4178 | 0.320 | 5 |
InBP2H5NO9 (mp-752709) | 0.6856 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4590 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5134 | 0.330 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6924 | 0.000 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6520 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.4988 | 0.002 | 7 |
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-7.2054 eV |
Corrected Energy-344.7548 eV
-344.7548 eV = -317.0387 eV (uncorrected energy) - 19.6641 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)