Final Magnetic Moment14.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.996 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.037 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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> | <1 1 0> | 201.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 67.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 232.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 139.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 232.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 267.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 69.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 210.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 268.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 208.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 185.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 232.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 260.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 114.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 172.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 134.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 232.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 339.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 339.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 250.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 229.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 208.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 290.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 208.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 185.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 324.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 260.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 95.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 134.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 260.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 306.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 339.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 312.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 306.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 114.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 290.9 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 201.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 210.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 279.1 |
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 |
---|---|---|---|
RbLi2Be2F7 (mp-560518) | 0.4881 | 0.000 | 4 |
BaBe2Si2O7 (mp-6383) | 0.2515 | 0.000 | 4 |
BaBe2Si2O7 (mp-12797) | 0.1706 | 0.000 | 4 |
LiFe2(PO4)2 (mp-767228) | 0.5247 | 0.042 | 4 |
LiCo2(PO4)2 (mp-767254) | 0.5146 | 0.025 | 4 |
HgB4O7 (mp-12022) | 0.2980 | 0.072 | 3 |
SrB4O7 (mp-5540) | 0.0331 | 0.007 | 3 |
CaB4O7 (mp-11000) | 0.2339 | 0.030 | 3 |
YbB4O7 (mp-752484) | 0.2929 | 0.000 | 3 |
B4PbO7 (mp-9747) | 0.2073 | 0.000 | 3 |
KLiZnP2O7 (mp-554164) | 0.4652 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6739 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: B O Eu |
Final Energy/Atom-8.5506 eV |
Corrected Energy-215.0472 eV
-215.0472 eV = -205.2151 eV (uncorrected energy) - 9.8321 eV (MP Anion 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)