Final Magnetic Moment0.374 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.692 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.410 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. |
Density6.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi(BO2)3 + BiO2 + O2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 0 1> | 140.6 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 139.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 215.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 279.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 211.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 186.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 191.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 325.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 246.1 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 125.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 191.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 325.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 319.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.1 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 294.7 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 228.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 305.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 150.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 211.0 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 232.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 325.9 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 301.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 191.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 281.3 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 312.8 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 1> | 250.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 130.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 183.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 305.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 183.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 281.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 325.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 143.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 351.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 175.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 279.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 294.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 250.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 246.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 232.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 217.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 281.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 300.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 347.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 120.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.1 |
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 |
---|---|---|---|
HoBO3 (mp-780393) | 0.7051 | 0.059 | 3 |
Ba3P4O13 (mp-675756) | 0.7101 | 0.714 | 3 |
Cd(BO2)2 (mp-778103) | 0.7005 | 0.027 | 3 |
ErBO3 (mp-10791) | 0.7126 | 0.062 | 3 |
DyBO3 (mp-10792) | 0.7197 | 0.028 | 3 |
K2Be(CO2)4 (mp-557246) | 0.6558 | 0.042 | 4 |
NaB(CO2)4 (mp-559618) | 0.6397 | 0.071 | 4 |
K3CuP2S7 (mp-558415) | 0.6520 | 0.000 | 4 |
K2SN2O5 (mp-560434) | 0.7214 | 0.229 | 4 |
BaBi2(B2O5)2 (mp-560550) | 0.7178 | 0.000 | 4 |
HoPH5CO7 (mp-557828) | 0.6572 | 0.119 | 5 |
ErPH5CO7 (mp-558204) | 0.6496 | 0.120 | 5 |
EuPH5CO7 (mp-555522) | 0.6863 | 0.120 | 5 |
NdPH5CO7 (mp-556305) | 0.7032 | 0.112 | 5 |
GdPH5CO7 (mp-556657) | 0.6798 | 0.115 | 5 |
Re2H6PbC(NO5)2 (mp-720266) | 0.6730 | 0.029 | 6 |
CaRe2H6C(NO5)2 (mp-696020) | 0.7281 | 0.031 | 6 |
KDyH2C2SO9 (mp-605166) | 0.7012 | 0.025 | 6 |
Na2Ca3B5H2S2ClO18 (mp-707645) | 0.7426 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi B O |
Final Energy/Atom-6.6691 eV |
Corrected Energy-148.7638 eV
-148.7638 eV = -146.7201 eV (uncorrected energy) - 2.0437 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)