Final Magnetic Moment0.134 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-2.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + BeO |
Band Gap1.751 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 260.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 151.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 332.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 30.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 332.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 209.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 332.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 167.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 144.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 294.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 209.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 211.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 209.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 332.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 347.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 332.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 241.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 281.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 260.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 293.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 260.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 293.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 318.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 332.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 281.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 335.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 196.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 121.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 209.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 289.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 302.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 295.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 209.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 151.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 260.9 |
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 |
---|---|---|---|
Be(CoO2)2 (mp-761575) | 0.2831 | 0.083 | 3 |
Fe2BO4 (mp-566717) | 0.3557 | 0.502 | 3 |
Fe2BO4 (mp-735500) | 0.3324 | 0.502 | 3 |
Fe2BO4 (mp-505613) | 0.4279 | 0.007 | 3 |
Fe2BO4 (mp-565898) | 0.3893 | 0.007 | 3 |
FeCoBO4 (mp-540710) | 0.3550 | 0.054 | 4 |
LiCrCO4 (mp-766650) | 0.4147 | 0.030 | 4 |
MnFeBO4 (mp-771061) | 0.4233 | 0.059 | 4 |
Mg2BO3F (mp-7995) | 0.4161 | 0.000 | 4 |
LiVBO4 (mp-769715) | 0.4614 | 0.042 | 4 |
V3O5 (mp-714914) | 0.5699 | 0.004 | 2 |
V3O5 (mp-714911) | 0.5912 | 0.003 | 2 |
V3O5 (mp-622497) | 0.5813 | 0.004 | 2 |
V5O9 (mp-558587) | 0.5732 | 0.008 | 2 |
V5O9 (mp-704305) | 0.6345 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.6230 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.6284 | 0.044 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.6542 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.6529 | 0.208 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.6556 | 0.067 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Be_sv Fe_pv O |
Final Energy/Atom-6.3126 eV |
Corrected Energy-209.8537 eV
-209.8537 eV = -176.7530 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)