Final Magnetic Moment12.000 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-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Cr2P2O7 |
Band Gap2.187 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 250.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 250.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 112.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 304.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 304.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 272.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 274.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 182.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 156.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.6 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 263.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 112.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 313.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 263.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 225.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 304.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 272.8 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 215.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 235.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 167.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 204.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 250.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 304.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 274.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 250.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 274.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 313.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 182.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 243.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 313.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 182.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 243.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 313.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 225.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 304.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 243.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 243.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 272.8 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 250.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 182.6 |
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 |
---|---|---|---|
V6P7O24 (mp-32423) | 0.4502 | 0.036 | 3 |
P4W3O14 (mvc-1031) | 0.4617 | 0.315 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4184 | 0.142 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4389 | 0.065 | 3 |
Cr6P7O24 (mp-705405) | 0.4016 | 0.021 | 3 |
Li2V3(P2O7)2 (mp-765021) | 0.3366 | 0.044 | 4 |
Li2Ni3(P2O7)2 (mp-765858) | 0.3341 | 0.034 | 4 |
Li2V3(P2O7)2 (mp-32435) | 0.3607 | 0.023 | 4 |
Li2Fe3(P2O7)2 (mp-689958) | 0.3202 | 0.382 | 4 |
Li2Cr3(P2O7)2 (mp-695782) | 0.2418 | 0.019 | 4 |
Cr5O12 (mp-19575) | 0.6771 | 0.142 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.4816 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.4570 | 0.039 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.4036 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.4185 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.4618 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.5862 | 0.143 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.5081 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.4694 | 0.046 | 6 |
LiVCrP2(HO5)2 (mp-765123) | 0.5942 | 0.147 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.5867 | 0.039 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.4846 | 0.068 | 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-7.2661 eV |
Corrected Energy-365.4692 eV
Uncorrected energy = -334.2392 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Corrected energy = -365.4692 eV
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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)