Final Magnetic Moment0.197 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.251 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3Fe(PO4)6 + Fe |
Band Gap2.197 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/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 335.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 56.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 302.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 195.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 241.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 144.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 326.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 130.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 241.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 198.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 254.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 302.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 65.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 326.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 65.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 65.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 58.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 243.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 116.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 254.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 337.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 198.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 198.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 289.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 198.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 198.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 335.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 337.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 337.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 198.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 260.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 174.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 174.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 226.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 198.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCrO4 (mp-780641) | 0.3000 | 0.104 | 3 |
FePO4 (mp-25001) | 0.2322 | 0.024 | 3 |
CrPO4 (mp-31750) | 0.1746 | 0.055 | 3 |
NiPO4 (mp-540008) | 0.2230 | 0.231 | 3 |
PWO4 (mp-25654) | 0.2353 | 0.108 | 3 |
FeNi3(PO4)4 (mp-775077) | 0.1788 | 0.089 | 4 |
MnNi3(PO4)4 (mp-775024) | 0.1624 | 0.077 | 4 |
VSn(PO4)2 (mp-766913) | 0.1541 | 0.081 | 4 |
CoSn(PO4)2 (mp-863848) | 0.1588 | 0.039 | 4 |
NiSn(PO4)2 (mp-763591) | 0.1296 | 0.030 | 4 |
CrO2 (mvc-11581) | 0.5945 | 0.351 | 2 |
VO2 (mp-777469) | 0.6040 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6834 | 0.142 | 2 |
VO2 (mvc-6918) | 0.5436 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.4989 | 0.387 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.2951 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.3176 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2893 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.3106 | 0.035 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.3455 | 0.023 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6369 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5320 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5950 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6502 | 0.001 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5887 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7358 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Cr_pv Fe_pv P O |
Final Energy/Atom-7.3372 eV |
Corrected Energy-196.8214 eV
-196.8214 eV = -176.0928 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.4920 eV (MP Advanced Correction)
|
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)