Final Magnetic Moment40.054 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-2.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 + FePO4 + Zn2P2O7 |
Band Gap0.000 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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) | <1 0 0> | <0 0 1> | 204.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 233.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 291.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 291.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 262.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 204.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 320.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 233.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 204.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 320.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 204.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 320.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 204.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 58.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 320.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 320.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 320.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 204.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 204.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 291.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 320.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 320.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 177.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 262.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 233.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 204.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 204.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 291.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 320.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 145.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 320.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 233.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 262.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 262.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 262.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 204.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 233.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 58.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 291.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 204.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 262.3 |
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 |
---|---|---|---|
MnFe7(PO4)8 (mp-767817) | 0.1630 | 0.018 | 4 |
MnFe3(PO4)4 (mp-773269) | 0.1679 | 0.017 | 4 |
Fe3Ni(PO4)4 (mp-775017) | 0.1140 | 0.044 | 4 |
Fe3Cu(PO4)4 (mp-775191) | 0.1356 | 0.041 | 4 |
MnSn(PO4)2 (mp-775753) | 0.1583 | 0.026 | 4 |
Cr19O48 (mp-850874) | 0.7265 | 0.095 | 2 |
PWO4 (mp-25654) | 0.4066 | 0.108 | 3 |
NiPO4 (mp-540008) | 0.4130 | 0.103 | 3 |
Mn3(PO4)4 (mp-697730) | 0.4051 | 0.092 | 3 |
CrCoO4 (mp-766868) | 0.3787 | 0.058 | 3 |
MnCrO4 (mp-780641) | 0.2896 | 0.085 | 3 |
MnFeCo(PO4)3 (mp-763446) | 0.2112 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2071 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.1714 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2099 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764410) | 0.1549 | 0.026 | 5 |
CsAlBP2HO9 (mp-542129) | 0.6811 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7002 | 0.001 | 6 |
NaInBP2HO9 (mp-757312) | 0.7139 | 0.013 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6432 | 0.000 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7035 | 0.020 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Zn Fe_pv P O |
Final Energy/Atom-6.7353 eV |
Corrected Energy-540.5189 eV
-540.5189 eV = -484.9450 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 21.8640 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)