Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.838 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaBiClO2 + Bi2O3 + Bi24Cl10O31 |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 287.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 239.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 223.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 319.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 367.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 255.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 335.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 175.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 351.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 187.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 223.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 239.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 239.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 255.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 207.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 271.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 255.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 335.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 207.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 239.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 239.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 127.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaBi4(BrO3)2 (mp-561172) | 0.1017 | 0.097 | 4 |
YbBi2ClO4 (mp-561808) | 0.6345 | 0.007 | 4 |
EuBi2BrO4 (mp-669431) | 0.6364 | 0.000 | 4 |
NdBi2BrO4 (mp-553242) | 0.6217 | 0.000 | 4 |
PrBi2BrO4 (mp-551900) | 0.6056 | 0.000 | 4 |
RbCu4S3 (mp-1025519) | 0.7259 | 0.000 | 3 |
Bi3BrO4 (mp-866311) | 0.6044 | 0.000 | 3 |
U4Te3O4 (mp-28939) | 0.6719 | 0.000 | 3 |
CsCu4S3 (mp-7785) | 0.7453 | 0.053 | 3 |
YCu2Bi2(SeO2)2 (mp-550306) | 0.6356 | 0.000 | 5 |
YFe2Bi2(SeO2)2 (mp-1022730) | 0.6747 | 0.167 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Bi Cl O |
Final Energy/Atom-5.3275 eV |
Corrected Energy-73.4710 eV
-73.4710 eV = -69.2573 eV (uncorrected energy) - 4.2137 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)