Final Magnetic Moment3.001 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-2.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 |
Band Gap1.382 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 211.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 209.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 174.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 165.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 204.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 352.4 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 138.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 260.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 286.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 204.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 268.8 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 174.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 138.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 278.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 306.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 275.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 268.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 173.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 322.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 279.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 286.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 260.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 138.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 204.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 215.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 317.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 319.1 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 260.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 140.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 319.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 208.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 206.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 286.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 255.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 281.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 306.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 319.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.5 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 165.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 229.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 306.4 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.1655 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.4588 | 0.555 | 3 |
CrPO4 (mp-540393) | 0.4254 | 0.123 | 3 |
Ni2P2O9 (mvc-9066) | 0.5444 | 0.367 | 3 |
Sb2P2O9 (mvc-9740) | 0.5301 | 0.114 | 3 |
MnH2(SeO4)2 (mp-743568) | 0.5100 | 0.191 | 4 |
InPH2O5 (mp-505551) | 0.4707 | 0.000 | 4 |
ZnCo2P2O9 (mvc-10146) | 0.4713 | 0.111 | 4 |
NiBiP2O9 (mvc-8673) | 0.4675 | 0.216 | 4 |
NaNi2P2O9 (mp-1094125) | 0.4616 | 0.114 | 4 |
VO2 (mvc-5310) | 0.6396 | 0.254 | 2 |
MoO2 (mvc-6944) | 0.7406 | 0.281 | 2 |
MgMnNiP2O9 (mvc-8274) | 0.4588 | 0.242 | 5 |
MgNiSnP2O9 (mvc-8342) | 0.3484 | 0.117 | 5 |
ZnNiSnP2O9 (mvc-8415) | 0.4171 | 0.112 | 5 |
ZnNiP2WO9 (mvc-9076) | 0.4588 | 0.404 | 5 |
MnZnNiP2O9 (mvc-8316) | 0.4463 | 0.064 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6986 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6771 | 0.257 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6798 | 0.000 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7129 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5919 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7138 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-7.5510 eV |
Corrected Energy-200.5120 eV
-200.5120 eV = -181.2234 eV (uncorrected energy) - 11.2366 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)