Final Magnetic Moment2.000 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-2.981 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 |
Band Gap2.729 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 1> | 100.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 302.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 15.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 33.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 107.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 168.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 234.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 235.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 119.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 167.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 167.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 167.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 168.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 107.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 328.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 268.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 253.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 149.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 234.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 208.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 235.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 253.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 167.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 167.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 235.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 226.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 56.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 208.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 168.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 208.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 117.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 168.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 56.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 134.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 168.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 199.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 168.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 328.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 298.3 |
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 |
---|---|---|---|
BaMgSbF7 (mvc-10357) | 0.6102 | 0.066 | 4 |
BaZnSbF7 (mvc-10400) | 0.6907 | 0.058 | 4 |
BaMnZnF7 (mvc-10611) | 0.7343 | 0.012 | 4 |
BaMgBiF7 (mvc-10353) | 0.7149 | 0.044 | 4 |
BaCaCoF7 (mvc-10630) | 0.7001 | 0.022 | 4 |
TcCl4 (mp-27780) | 0.4981 | 0.000 | 2 |
TcBr4 (mp-570480) | 0.4983 | 0.000 | 2 |
VF4 (mp-766158) | 0.3863 | 0.046 | 2 |
MnF4 (mp-765253) | 0.2798 | 0.079 | 2 |
VF4 (mp-765233) | 0.4782 | 0.045 | 2 |
Os(SeCl6)2 (mp-582444) | 0.5874 | 0.003 | 3 |
Zr(TeCl6)2 (mp-569684) | 0.5975 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5539 | 0.016 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5549 | 0.000 | 3 |
Hf(SeCl6)2 (mp-571313) | 0.5788 | 0.000 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points48 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.5964 eV |
Corrected Energy-59.3280 eV
-59.3280 eV = -55.9640 eV (uncorrected energy) - 3.3640 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)