Final Magnetic Moment9.999 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-2.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + Cr2P2O7 + Cr(PO3)3 |
Band Gap1.392 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> | <1 0 0> | 207.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 220.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 192.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 307.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 307.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 110.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 269.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 185.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 248.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 346.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 220.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 192.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 220.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 185.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 247.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 110.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 307.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 309.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 185.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 220.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 218.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 269.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 307.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 220.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 309.5 |
BN (mp-984) | <1 0 1> | <1 0 1> | 220.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 309.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 220.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 220.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 269.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 307.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 269.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 220.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 220.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 192.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 207.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 237.1 |
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 |
---|---|---|---|
Mg(PO3)2 (mp-18620) | 0.3265 | 0.000 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.0141 | 0.001 | 3 |
Co(PO3)2 (mp-547237) | 0.2986 | 0.070 | 3 |
Ni(PO3)2 (mp-19135) | 0.3044 | 0.000 | 3 |
Co(PO3)2 (mp-622109) | 0.2947 | 0.070 | 3 |
CoNi(PO3)4 (mp-610915) | 0.2910 | 0.024 | 4 |
LiFe(SO4)2 (mp-772366) | 0.3089 | 0.018 | 4 |
LiNi4P7O24 (mp-705375) | 0.2752 | 0.084 | 4 |
CoNi(PO3)4 (mp-549033) | 0.2987 | 0.024 | 4 |
V2Cd(P2O7)2 (mp-19452) | 0.3125 | 0.000 | 4 |
CrO2 (mvc-11581) | 0.7030 | 0.166 | 2 |
VO2 (mp-777469) | 0.7074 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6504 | 0.025 | 2 |
VO2 (mvc-6918) | 0.6567 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.5964 | 0.281 | 2 |
LiMgCr3(SO4)6 (mp-769554) | 0.3433 | 0.227 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.3241 | 0.010 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.3531 | 0.008 | 5 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.3727 | 0.025 | 5 |
Li2Cr3Ni(SO4)6 (mp-772687) | 0.3653 | 0.028 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.2776 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5288 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4788 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4246 | 0.330 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5577 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5884 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-7.5485 eV |
Corrected Energy-348.7803 eV
-348.7803 eV = -317.0382 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 12.0780 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)