material

CdBiO3

ID:

mp-755478

DOI:

10.17188/1290026


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
Non-magnetic
Formation Energy / Atom
-1.458 eV

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

Energy Above Hull / Atom
0.000 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
8.05 g/cm3

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

Decomposes To
Stable
Band Gap
0.762 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
R3 [146]
Hall
R 3
Point Group
3
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.9
Au (mp-81) <1 1 1> <0 0 1> 0.000 30.1
Au (mp-81) <1 0 0> <0 0 1> 0.005 331.3
Cu (mp-30) <1 1 1> <0 0 1> 0.005 90.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.010 210.9
Mg (mp-153) <0 0 1> <0 0 1> 0.010 271.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 120.5
Ag (mp-124) <1 1 1> <0 0 1> 0.015 30.1
AlN (mp-661) <0 0 1> <0 0 1> 0.017 210.9
Cu (mp-30) <1 0 0> <1 1 1> 0.025 157.9
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.031 157.9
Ag (mp-124) <1 0 0> <0 0 1> 0.039 331.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.043 210.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.045 268.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.045 271.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.046 271.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.080 120.5
BN (mp-984) <0 0 1> <0 0 1> 0.084 210.9
C (mp-48) <0 0 1> <0 0 1> 0.086 271.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.094 210.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.095 90.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.100 361.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.116 89.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.140 271.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.142 268.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.150 268.5
InP (mp-20351) <1 0 0> <1 0 0> 0.155 179.0
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.158 210.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.170 155.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.173 268.5
Al (mp-134) <1 1 1> <0 0 1> 0.179 361.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.187 210.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.200 210.9
BN (mp-984) <1 1 0> <1 0 0> 0.200 268.5
BN (mp-984) <1 0 0> <1 1 0> 0.201 155.0
Si (mp-149) <1 1 1> <0 0 1> 0.206 210.9
AlN (mp-661) <1 0 0> <1 1 1> 0.213 157.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.217 210.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.222 179.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.238 331.3
Mg (mp-153) <1 0 1> <0 0 1> 0.243 241.0
Ag (mp-124) <1 1 0> <0 0 1> 0.254 120.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.257 271.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.261 283.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.268 241.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.269 150.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.272 361.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.274 90.4
AlN (mp-661) <1 1 0> <0 0 1> 0.278 271.1
Cu (mp-30) <1 1 0> <0 0 1> 0.279 150.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 106 67 5 3 -0
106 182 67 -5 -3 -0
67 67 115 -0 0 -0
5 -5 -0 27 -0 -3
3 -3 0 -0 27 5
-0 -0 -0 -3 5 38
Compliance Tensor Sij (10-12Pa-1)
9.3 -4.5 -2.7 -2.8 -1.6 0
-4.5 9.3 -2.7 2.8 1.6 0
-2.7 -2.7 11.9 0 0 0
-2.8 2.8 0 39.1 0 3.3
-1.6 1.6 0 0 39.1 -5.6
0 0 0 3.3 -5.6 27.6
Shear Modulus GV
34 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.02080 0.02079 0.00002 0.00000 -0.06702 0.01576
0.01576 -0.01577 -0.00001 -0.06703 0.00000 0.02079
-0.06702 -0.06703 0.46558 -0.00001 0.00002 0.00000
Piezoelectric Modulus ‖eijmax
0.47514 C/m2
Crystallographic Direction vmax
0.00003
0.79605
0.60523

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.58 0.00 0.00
0.00 7.58 0.00
0.00 0.00 8.32
Dielectric Tensor εij (total)
21.78 0.00 0.00
0.00 21.78 0.00
0.00 0.00 23.89
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.60
Polycrystalline dielectric constant εpoly
(total)
2.60
Refractive Index n
1.61
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2Co4O9 (mp-638676) 0.2187 0.011 3
NiBiO3 (mp-998527) 0.2122 0.005 3
Ta2Co4O9 (mp-863916) 0.2296 0.013 3
Mg4Ta2O9 (mp-17481) 0.2182 0.000 3
Mg4Nb2O9 (mp-17841) 0.2050 0.000 3
Mg2TaWO6 (mvc-5863) 0.2131 0.100 4
Mg2VWO6 (mvc-5881) 0.2400 0.031 4
Mg2MoWO6 (mvc-5910) 0.2135 0.024 4
Mg2CrWO6 (mvc-5960) 0.2471 0.048 4
InNi2SbO6 (mp-1078367) 0.2454 0.000 4
Y2O3 (mp-775906) 0.3612 0.063 2
Fe2O3 (mp-777192) 0.3336 0.143 2
Fe2O3 (mp-715276) 0.3580 0.056 2
Al2O3 (mp-776490) 0.3273 0.048 2
V2O3 (mp-849288) 0.3256 0.033 2
Li4Fe2TeWO12 (mp-768021) 0.3271 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.4602 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.4264 0.059 5
Li4TiMn(WO6)2 (mp-770980) 0.5763 0.037 5
Li4V2CrTeO12 (mp-775632) 0.5002 0.103 5
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: Cd Bi O
Final Energy/Atom
-4.9610 eV
Corrected Energy
-53.8239 eV
-53.8239 eV = -49.6101 eV (uncorrected energy) - 4.2137 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)