Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density7.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + O2 + Al2O3 |
Band Gap0.218 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 272.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 171.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 54.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 210.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 210.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 161.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 256.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 256.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 256.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 54.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 256.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 272.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 276.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 85.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 256.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 327.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 163.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 171.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 276.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 256.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 163.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 276.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 136.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 256.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 272.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 272.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 163.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.7 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 163.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 218.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 109.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 276.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 218.2 |
C (mp-66) | <1 0 0> | <1 0 -1> | 256.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 272.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 272.8 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 85.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 256.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 163.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 210.9 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 272.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 256.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 272.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 109.1 |
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 |
---|---|---|---|
LiMn2F7 (mp-763425) | 0.5122 | 0.016 | 3 |
MgSnF4 (mvc-14195) | 0.5361 | 0.045 | 3 |
Mn(SbO3)4 (mp-773338) | 0.4958 | 0.037 | 3 |
LiV2F7 (mp-776622) | 0.5279 | 0.016 | 3 |
Mn(IO3)2 (mp-566835) | 0.5389 | 0.000 | 3 |
LiVOF3 (mp-764199) | 0.5660 | 0.078 | 4 |
GaTeO3F (mp-558984) | 0.5367 | 0.000 | 4 |
FeTeO3F (mp-566335) | 0.5191 | 0.299 | 4 |
YMn(WO4)2 (mvc-622) | 0.5709 | 0.049 | 4 |
LiCo2OF5 (mp-849456) | 0.5557 | 0.300 | 4 |
Fe8N3 (mp-673174) | 0.5690 | 0.018 | 2 |
Fe12N5 (mp-27908) | 0.5147 | 0.182 | 2 |
Bi2O5 (mvc-8471) | 0.4961 | 0.144 | 2 |
SbO2 (mvc-6570) | 0.5340 | 0.137 | 2 |
Sb2O5 (mp-1705) | 0.4634 | 0.000 | 2 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.7166 | 0.000 | 5 |
Ba3LiTi5Nb3O21 (mp-766208) | 0.7227 | 0.010 | 5 |
Ba3LiTi5(SbO7)3 (mp-766108) | 0.6864 | 0.029 | 5 |
Ba6Li2Ti7(Sb3O14)3 (mp-772829) | 0.6671 | 0.068 | 5 |
Ba6Li2Ti7Nb9O42 (mp-773084) | 0.7489 | 0.011 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Bi O |
Final Energy/Atom-5.7147 eV |
Corrected Energy-161.2239 eV
-161.2239 eV = -148.5827 eV (uncorrected energy) - 12.6412 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)