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-3.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd(BO2)3 |
Band Gap5.423 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 129.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 64.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 259.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 324.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 240.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 247.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 324.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 287.3 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 247.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 259.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 255.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 259.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 129.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 64.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 64.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 64.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 306.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 157.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 293.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 261.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 263.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 210.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 259.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 261.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 243.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 194.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 243.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 293.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 64.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 255.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 194.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 255.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 240.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 306.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.2 |
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) | 0.0610 | 0.008 | 3 |
Sm(BO2)3 (mp-11709) | 0.0630 | 0.017 | 3 |
Pr(BO2)3 (mp-11183) | 0.0293 | 0.000 | 3 |
La(BO2)3 (mp-4658) | 0.0679 | 0.004 | 3 |
Eu(BO2)3 (mp-22248) | 0.0613 | 0.000 | 3 |
B5H8NO12 (mp-721584) | 0.7247 | 0.276 | 4 |
Ba2Li(BO2)5 (mp-6075) | 0.7404 | 0.000 | 4 |
SrAlBO4 (mp-21563) | 0.6642 | 0.070 | 4 |
Ca2B8H2O15 (mp-706291) | 0.5626 | 0.000 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.7179 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 B O |
Final Energy/Atom-8.1992 eV |
Corrected Energy-172.4108 eV
-172.4108 eV = -163.9833 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)