Final Magnetic Moment1.000 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-2.582 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.086 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 223.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 223.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 55.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 152.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 106.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 223.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 223.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 228.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 55.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 206.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 206.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 258.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 334.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 334.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 111.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 206.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 334.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 228.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 111.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 334.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 111.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 304.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 310.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 223.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 334.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 236.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 334.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 223.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 111.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 167.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 55.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 212.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 334.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 258.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 258.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 167.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 55.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 334.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 258.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 155.1 |
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 |
---|---|---|---|
FePO4 (mp-540320) | 0.4935 | 0.007 | 3 |
AlPO4 (mp-5440) | 0.5229 | 0.012 | 3 |
CoPO4 (mp-540391) | 0.5156 | 0.196 | 3 |
AlPO4 (mp-560815) | 0.4623 | 0.030 | 3 |
CoPO4 (mp-694829) | 0.5149 | 0.196 | 3 |
RbAlSiO4 (mp-6434) | 0.4346 | 0.000 | 4 |
CsMgPO4 (mp-18329) | 0.4471 | 0.000 | 4 |
CsLiBeF4 (mp-18704) | 0.4400 | 0.000 | 4 |
CsLiCrO4 (mp-615884) | 0.3861 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.4627 | 0.000 | 4 |
SiO2 (mp-559347) | 0.5359 | 0.023 | 2 |
SiO2 (mp-557930) | 0.5430 | 0.032 | 2 |
SiO2 (mp-556464) | 0.5147 | 0.240 | 2 |
CeSe2 (mp-1080344) | 0.5431 | 0.507 | 2 |
CeSe2 (mp-1080856) | 0.4768 | 0.516 | 2 |
C (mp-1095534) | 0.6824 | 1.121 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Cs_sv Fe_pv Si O |
Final Energy/Atom-6.7332 eV |
Corrected Energy-210.6970 eV
-210.6970 eV = -188.5284 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)