material

Co3BiO8

ID:

mp-771742

DOI:

10.17188/1300808


Material Details

Final Magnetic Moment
2.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.139 eV

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

Energy Above Hull / Atom
0.085 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
5.86 g/cm3

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

Decomposes To
Co(BiO3)2 + CoO2
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 359.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 304.4
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.005 186.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.007 193.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.007 89.2
AlN (mp-661) <0 0 1> <0 0 1> 0.008 110.7
ZnO (mp-2133) <1 1 1> <1 0 1> 0.011 93.4
Au (mp-81) <1 1 1> <0 0 1> 0.012 359.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.017 166.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.022 89.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 332.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.032 249.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.033 249.1
C (mp-48) <1 1 1> <1 0 0> 0.034 267.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.038 89.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.055 89.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.065 110.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.072 280.3
CdS (mp-672) <1 0 1> <1 0 0> 0.072 267.7
Mg (mp-153) <0 0 1> <0 0 1> 0.072 249.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.076 89.2
GaN (mp-804) <1 1 0> <1 0 0> 0.077 89.2
GaN (mp-804) <1 1 1> <1 0 1> 0.078 93.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.104 27.7
C (mp-66) <1 1 0> <0 0 1> 0.107 359.7
BN (mp-984) <0 0 1> <0 0 1> 0.108 193.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.108 332.1
C (mp-48) <0 0 1> <0 0 1> 0.109 83.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.115 178.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.117 359.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.117 193.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.118 89.2
Ni (mp-23) <1 1 0> <0 0 1> 0.118 138.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.120 178.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.122 27.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.133 89.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.140 89.2
Ni (mp-23) <1 0 0> <0 0 1> 0.148 193.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.150 178.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.151 89.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.152 332.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.153 178.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.180 89.2
AlN (mp-661) <1 0 1> <0 0 1> 0.181 332.1
Al (mp-134) <1 1 1> <0 0 1> 0.187 27.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.192 221.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.194 55.3
C (mp-48) <1 1 0> <1 0 0> 0.228 267.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.237 55.3
C (mp-48) <1 0 0> <1 1 0> 0.239 154.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 54 -141 11 0 -0
54 169 -141 -11 0 0
-141 -141 164 0 0 0
11 -11 0 36 0 0
0 0 0 0 36 11
-0 0 0 0 11 57
Compliance Tensor Sij (10-12Pa-1)
-21.3 -30.5 -44.6 -2.8 0 0
-30.5 -21.3 -44.6 2.8 0 0
-44.6 -44.6 -70.6 0 0 0
-2.8 2.8 0 29.6 0 0
0 0 0 0 29.6 -5.7
0 0 0 0 -5.7 18.5
Shear Modulus GV
74 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
-3 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
-1.38
Poisson's Ratio
-0.92

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
42
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Bi O
Final Energy/Atom
-5.5942 eV
Corrected Energy
-78.3704 eV
-78.3704 eV = -67.1300 eV (uncorrected energy) - 5.6220 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)