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-1.651 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. |
Density9.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.249 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 0.014 | 320.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.018 | 49.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.021 | 147.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 0.021 | 320.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.025 | 49.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.028 | 224.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.031 | 224.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 0.033 | 206.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.034 | 147.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 0.038 | 320.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.038 | 251.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.041 | 224.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.042 | 245.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.044 | 165.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.046 | 224.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.047 | 224.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.050 | 278.7 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.050 | 288.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.052 | 330.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.058 | 343.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.066 | 343.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.068 | 206.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.069 | 311.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.077 | 128.3 |
C (mp-48) | <1 0 1> | <0 1 1> | 0.080 | 256.6 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.081 | 101.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.083 | 247.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.089 | 311.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 0.090 | 320.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 0.091 | 251.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.093 | 311.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.097 | 224.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.099 | 192.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.102 | 278.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.104 | 330.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 0.104 | 314.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 0.108 | 147.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.114 | 294.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.116 | 245.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.118 | 343.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.121 | 245.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.122 | 196.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.125 | 330.2 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.126 | 256.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.133 | 245.5 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.134 | 224.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.134 | 311.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.138 | 123.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.138 | 123.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 0.139 | 150.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
134 | 23 | 47 | 0 | -12 | 0 |
23 | 65 | 43 | 0 | -2 | 0 |
47 | 43 | 97 | 0 | -10 | 0 |
0 | 0 | 0 | 39 | 0 | -5 |
-12 | -2 | -10 | 0 | 34 | 0 |
0 | 0 | 0 | -5 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -0.5 | -4.0 | 0 | 2.2 | 0 |
-0.5 | 21.6 | -9.4 | 0 | -1.5 | 0 |
-4.0 | -9.4 | 16.7 | 0 | 2.8 | 0 |
0 | 0 | 0 | 26.1 | 0 | 5.3 |
2.2 | -1.5 | 2.8 | 0 | 31.2 | 0 |
0 | 0 | 0 | 5.3 | 0 | 40.3 |
Shear Modulus GV32 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.89 | 0.00 | -0.23 |
0.00 | 6.17 | 0.00 |
-0.23 | 0.00 | 6.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
41.59 | 0.00 | 2.91 |
0.00 | 25.92 | 0.00 |
2.91 | 0.00 | 34.31 |
Polycrystalline dielectric constant
εpoly∞
6.63
|
Polycrystalline dielectric constant
εpoly
33.94
|
Refractive Index n2.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3BiO3 (mp-778604) | 0.5058 | 0.090 | 3 |
Li3BiS3 (mp-753520) | 0.4939 | 0.032 | 3 |
NaBi5O8 (mp-780238) | 0.5640 | 0.061 | 3 |
Ag3AsS3 (mp-561620) | 0.5103 | 0.000 | 3 |
Ce(SbSe2)2 (mp-1080285) | 0.5853 | 0.292 | 3 |
Li2CoOF3 (mp-782715) | 0.5751 | 0.077 | 4 |
KCu2AsS3 (mp-554421) | 0.6363 | 0.000 | 4 |
Tl3Ag3(SbS3)2 (mp-581376) | 0.6574 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.5874 | 0.051 | 4 |
TaZnBiO5 (mvc-7449) | 0.6390 | 0.117 | 4 |
In4Te3 (mp-617281) | 0.5596 | 0.000 | 2 |
Sn16P15 (mp-673683) | 0.6569 | 0.309 | 2 |
MgSi2 (mp-1073268) | 0.6810 | 0.195 | 2 |
Li3P7 (mp-28336) | 0.5642 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.5184 | 0.027 | 2 |
LiCaMgSiN3 (mp-1020108) | 0.7038 | 0.000 | 5 |
Si (mp-676011) | 0.6443 | 0.447 | 1 |
Explore more synthesis descriptions for materials of composition Bi2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.7543 eV |
Corrected Energy-123.5138 eV
-123.5138 eV = -115.0864 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)