material

Bi2CO5

ID:

mp-760411

DOI:

10.17188/1291630


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.782 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.014 eV

The 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.

Density
7.71 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Bi2CO5
Band Gap
2.089 eV

In 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.

Space Group

Hermann Mauguin
Fmm2 [42]
Hall
F 2 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 31.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 155.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 155.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.002 247.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 62.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.007 155.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.009 62.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.010 278.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.010 157.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.013 278.9
Ag (mp-124) <1 0 0> <0 0 1> 0.013 155.0
Al (mp-134) <1 0 0> <0 0 1> 0.016 278.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.022 247.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.024 247.9
Ni (mp-23) <1 0 0> <0 0 1> 0.026 62.0
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.031 236.8
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.034 223.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.034 278.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.034 93.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.034 236.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.036 78.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.041 155.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.046 278.9
BN (mp-984) <0 0 1> <0 0 1> 0.046 217.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.046 155.0
Au (mp-81) <1 0 0> <0 0 1> 0.052 155.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 155.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.054 155.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.055 78.9
Si (mp-149) <1 1 1> <0 0 1> 0.056 155.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.067 278.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.070 340.9
C (mp-48) <1 0 0> <0 0 1> 0.073 247.9
GaN (mp-804) <0 0 1> <0 0 1> 0.074 217.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.076 155.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.077 236.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.084 62.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.088 254.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.089 155.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.106 340.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.107 223.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.109 186.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.112 309.9
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.118 254.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.119 309.9
BN (mp-984) <1 1 0> <1 1 1> 0.123 231.7
C (mp-48) <1 1 0> <1 1 1> 0.125 231.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.127 309.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.128 31.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.140 236.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 102 65 0 0 0
102 169 60 0 0 0
65 60 119 0 0 0
0 0 0 -10 0 0
0 0 0 0 9 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
8.1 -4.1 -2.4 0 0 0
-4.1 9.2 -2.4 0 0 0
-2.4 -2.4 10.9 0 0 0
0 0 0 -99.3 0 0
0 0 0 0 110.1 0
0 0 0 0 0 24.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
-2.80
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pb3NO6 (mp-867984) 0.6882 0.119 3
Bi2CO5 (mp-556210) 0.6835 0.000 3
Bi2CO5 (mp-30200) 0.7130 0.116 3
La3BN2O3 (mp-1019895) 0.6776 0.033 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Bi C O
Final Energy/Atom
-6.5602 eV
Corrected Energy
-55.9928 eV
-55.9928 eV = -52.4813 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)