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-2.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.237 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrPHO5 + CrHO2 + CrP + Li3PO4 + H2O |
Band Gap2.544 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 293.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 334.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 125.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 53.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 203.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 97.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 262.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 319.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 291.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 125.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 266.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 209.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 125.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 102.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 334.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 251.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 97.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 212.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 266.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 209.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 319.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 167.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 204.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 159.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 159.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 97.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 293.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 319.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 204.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 319.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 204.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 266.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 209.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 83.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 159.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 41.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 221.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 291.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 203.1 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 319.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 159.6 |
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 |
---|---|---|---|
Hg3(AsO4)2 (mp-8975) | 0.7250 | 0.000 | 3 |
Sb6S2O15 (mp-27229) | 0.7222 | 0.000 | 3 |
Hg9(PO4)4 (mp-542054) | 0.7195 | 0.014 | 3 |
Cr2(Bi2O5)3 (mp-542196) | 0.7344 | 0.000 | 3 |
Hg3(PO4)2 (mp-12199) | 0.7323 | 0.000 | 3 |
PH8N3O2 (mp-697683) | 0.6247 | 0.000 | 4 |
NaB(HO)4 (mp-707419) | 0.6381 | 0.006 | 4 |
Sb4H2SO10 (mp-698480) | 0.6541 | 0.000 | 4 |
CrP(HO)5 (mp-541142) | 0.6369 | 0.120 | 4 |
CuP(HO)5 (mp-505785) | 0.6134 | 0.174 | 4 |
VO2 (mp-636976) | 0.7115 | 0.498 | 2 |
VO2 (mp-714931) | 0.7477 | 0.487 | 2 |
VO2 (mp-715498) | 0.7215 | 0.496 | 2 |
CuPH6NO5 (mp-733866) | 0.3870 | 0.041 | 5 |
LiVPH2O5 (mp-779915) | 0.4562 | 0.173 | 5 |
Li3Fe4P3H12O19 (mp-763732) | 0.5424 | 0.225 | 5 |
LiFePH2O5 (mp-851010) | 0.5421 | 0.242 | 5 |
LiCrPH2O5 (mp-781961) | 0.4714 | 0.253 | 5 |
KLiPH2O4F (mp-690708) | 0.6992 | 0.038 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.7436 | 0.029 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.7190 | 0.263 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.6385 | 0.083 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7292 | 0.038 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-6.2698 eV |
Corrected Energy-272.8897 eV
-272.8897 eV = -250.7919 eV (uncorrected energy) - 14.0458 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)