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-2.301 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. |
Density7.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.294 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 261.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 243.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 284.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 284.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 211.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 224.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 285.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 149.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 284.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 211.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 220.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 253.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 284.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 324.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 261.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 211.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 220.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 52.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 224.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 285.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 142.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 284.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 112.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 142.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 237.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 237.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 203.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 264.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 324.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 205.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.0 |
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 |
---|---|---|---|
CsCu4S3 (mp-7785) | 0.3599 | 0.054 | 3 |
TlCu4S3 (mp-8159) | 0.3215 | 0.001 | 3 |
RbCu4S3 (mp-1025519) | 0.2650 | 0.000 | 3 |
Bi3BrO4 (mp-866311) | 0.0769 | 0.000 | 3 |
KCu4S3 (mp-27677) | 0.2746 | 0.000 | 3 |
EuBi2BrO4 (mp-669431) | 0.0645 | 0.000 | 4 |
TbBi2ClO4 (mp-547125) | 0.1407 | 0.000 | 4 |
SmBi2BrO4 (mp-550111) | 0.1398 | 0.000 | 4 |
PrBi2BrO4 (mp-551900) | 0.0360 | 0.000 | 4 |
YbBi2ClO4 (mp-561808) | 0.1225 | 0.033 | 4 |
YCu2Bi2(SeO2)2 (mp-550306) | 0.5634 | 0.000 | 5 |
YFe2Bi2(SeO2)2 (mp-1022730) | 0.5622 | 0.180 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Bi Br O |
Final Energy/Atom-6.1973 eV |
Corrected Energy-52.3877 eV
-52.3877 eV = -49.5785 eV (uncorrected energy) - 2.8092 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)