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-4.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa4Y3F17 + BaF2 |
Band Gap6.898 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 230.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 280.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 336.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 230.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 278.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 336.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 280.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 112.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 120.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 282.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.0 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 120.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 240.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 230.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 230.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 224.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 280.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 336.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 163.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 280.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 230.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 280.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 230.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 230.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 168.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 230.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 282.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 76.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 230.0 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 76.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 278.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 230.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 168.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 278.2 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 134.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 224.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 230.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 230.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 282.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 336.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 280.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 224.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 188.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 282.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 224.1 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 306.7 |
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 |
---|---|---|---|
Ba2YCl7 (mp-755104) | 0.5210 | 0.082 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.5502 | 0.082 | 3 |
K2PaF7 (mp-542445) | 0.4995 | 0.000 | 3 |
HfVP (mp-1095442) | 0.5512 | 0.000 | 3 |
HfGeMo (mp-1095449) | 0.5490 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.6703 | 0.106 | 4 |
Pr5Ga3 (mp-669594) | 0.5340 | 0.000 | 2 |
MgSi (mp-1073754) | 0.5463 | 0.157 | 2 |
Mg3Si4 (mp-1074960) | 0.5338 | 0.198 | 2 |
SrF3 (mp-1080514) | 0.5586 | 0.000 | 2 |
V2P (mp-20541) | 0.5503 | 0.000 | 2 |
Rb (mp-640416) | 0.6653 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv F |
Final Energy/Atom-6.2883 eV |
Corrected Energy-132.2341 eV
Uncorrected energy = -125.7661 eV
Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV
Corrected energy = -132.2341 eV
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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)