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-3.169 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.498 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 289.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 206.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 261.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 326.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 289.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 222.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 261.3 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 249.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 261.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 257.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 222.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 130.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 326.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 130.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 326.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 326.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 296.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 266.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 212.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 121.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 249.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 326.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 65.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 65.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 257.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 159.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 261.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 65.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 309.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 263.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 261.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 245.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 196.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 212.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 65.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 309.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 319.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 257.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 263.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 212.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 242.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 289.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 196.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 257.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 121.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 245.1 |
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 |
---|---|---|---|
Ce(BO2)3 (mp-20376) | 0.0482 | 0.032 | 3 |
Nd(BO2)3 (mp-3615) | 0.0293 | 0.012 | 3 |
Sm(BO2)3 (mp-11709) | 0.0909 | 0.011 | 3 |
La(BO2)3 (mp-4658) | 0.0478 | 0.004 | 3 |
Eu(BO2)3 (mp-22248) | 0.0773 | 0.000 | 3 |
B5H8NO12 (mp-721584) | 0.7213 | 0.279 | 4 |
Ba2Li(BO2)5 (mp-6075) | 0.7428 | 0.000 | 4 |
SrAlBO4 (mp-21563) | 0.6709 | 0.069 | 4 |
Ca2B8H2O15 (mp-706291) | 0.5639 | 0.000 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.7256 | 0.002 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 B O |
Final Energy/Atom-8.1983 eV |
Corrected Energy-172.3940 eV
-172.3940 eV = -163.9665 eV (uncorrected energy) - 8.4275 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)