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-2.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + CrP2 + Cr2P2O7 + Cr(PO3)3 |
Band Gap2.530 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 1> | <0 1 0> | 305.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 221.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 221.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 294.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 132.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 108.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 228.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 228.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 132.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 294.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 212.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 294.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 216.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 264.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 238.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 212.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 228.8 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 212.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 158.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 212.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 108.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 238.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 73.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 110.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 294.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 317.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 108.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 238.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 221.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 158.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 317.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 220.2 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 132.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 147.3 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 132.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 317.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 147.3 |
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) | 0.3515 | 0.122 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.3534 | 0.327 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.3396 | 0.162 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.3483 | 0.327 | 3 |
Ni2P3O10 (mp-25610) | 0.3557 | 0.052 | 3 |
LiMn(PO3)3 (mp-762698) | 0.1719 | 0.190 | 4 |
LiCr(PO3)3 (mp-31712) | 0.1641 | 0.024 | 4 |
LiFe(PO3)3 (mp-762641) | 0.1707 | 0.109 | 4 |
LiMn(PO3)3 (mp-19492) | 0.1624 | 0.186 | 4 |
LiFe(PO3)3 (mp-540112) | 0.1669 | 0.136 | 4 |
FeO2 (mvc-11999) | 0.6928 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6810 | 0.351 | 2 |
Cr5O12 (mp-19575) | 0.6588 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6926 | 0.095 | 2 |
Li2VFe(P2O7)2 (mp-764299) | 0.4318 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-764248) | 0.4298 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-764239) | 0.4216 | 0.000 | 5 |
Li2VFe(P2O7)2 (mp-763862) | 0.4334 | 0.114 | 5 |
Li2VFe(P2O7)2 (mp-763861) | 0.4313 | 0.161 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5664 | 0.003 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6645 | 0.100 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6558 | 0.030 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6359 | 0.041 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6483 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6095 | 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-7.0695 eV |
Corrected Energy-428.6215 eV
Uncorrected energy = -395.8935 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -428.6215 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)