CaCoBi2O7
High-Entropy Materials HEAMP-ID: mp-1042662 · Space group: P2_1/c (#14)
Basic Information
Formula
CaCoBi2O7
MP-ID
mp-1042662
Elements
4
Sites
88
Density
6.7459
g/cm³
Volume
1,238.59
ų
Cell a
14.9276
Å
Cell b
7.4597
Å
Cell c
11.4514
Å
α Angle
76.24
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.86 | 7.4638 | 20.8 | (2,0,0) |
| 17.01 | 5.2115 | 1.7 | (1,0,2) |
| 17.18 | 5.1627 | 37.5 | (1,1,-1) |
| 17.55 | 5.0521 | 4.9 | (2,1,1) |
| 17.64 | 5.0267 | 91.9 | (0,1,2) |
| 18.63 | 4.7638 | 8.7 | (1,1,2) |
| 19.54 | 4.5421 | 4.6 | (3,0,1) |
| 20.05 | 4.4289 | 25.5 | (2,1,-1) |
| 21.67 | 4.1018 | 17.3 | (3,1,0) |
| 22.35 | 3.9784 | 33.9 | (0,1,-2) |
| 23.14 | 3.8442 | 12.3 | (1,1,-2) |
| 23.84 | 3.7319 | 9.5 | (4,0,0) |
| 24.00 | 3.7083 | 2.8 | (3,0,2) |
| 24.11 | 3.6906 | 16.3 | (3,1,-1) |
| 24.57 | 3.6229 | 14.2 | (0,2,0) |
| 24.70 | 3.6047 | 3.1 | (1,2,1) |
| 24.74 | 3.5983 | 37.6 | (1,0,3) |
| 24.96 | 3.5674 | 3.3 | (1,1,3) |
| 25.17 | 3.5381 | 5.2 | (4,0,1) |
| 25.18 | 3.5363 | 2.3 | (3,1,2) |
| 25.30 | 3.5207 | 5.5 | (1,2,0) |
| 25.37 | 3.5108 | 2.9 | (2,1,-2) |
| 25.96 | 3.4316 | 15.9 | (0,2,2) |
| 26.65 | 3.3444 | 5.9 | (1,2,2) |
Energy Properties
Formation Energy/atom
-1.64318
eV/atom
Energy/atom
-6.32998
eV/atom
Energy above Hull
0.0946
eV/atom
Uncorrected Energy
-5.7439
eV/atom
Volume/atom
14.07
ų
c/a Ratio
0.7671
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9970
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.009690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0336
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5930
J/mol·K
Ω Parameter
1.9070
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.540%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8616
smaller = more stable mixing
VEC
4.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.784
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7456
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042662
Reference Citation
The crystal structure and related material properties of CaCoBi2O7 were obtained from the Materials Project database (MP-ID: mp-1042662, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_CaCoBi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.92756000
_cell_length_b 7.45967200
_cell_length_c 11.45139045
_cell_angle_alpha 76.24365881
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoBi2O7
_chemical_formula_sum 'Ca8 Co8 Bi16 O56'
_cell_volume 1238.58898944
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50930100 0.88027800 0.79279500 1.0
Ca Ca1 1 0.87556500 0.68325900 0.98544000 1.0
Ca Ca2 1 0.37556500 0.31674100 0.51456000 1.0
Ca Ca3 1 0.12443500 0.31674100 0.01456000 1.0
Ca Ca4 1 0.62443500 0.68325900 0.48544000 1.0
Ca Ca5 1 0.99069900 0.88027800 0.29279500 1.0
Ca Ca6 1 0.49069900 0.11972200 0.20720500 1.0
Ca Ca7 1 0.00930100 0.11972200 0.70720500 1.0
Co Co8 1 0.66834000 0.36322800 0.08828100 1.0
Co Co9 1 0.16834000 0.63677200 0.41171900 1.0
Co Co10 1 0.33166000 0.63677200 0.91171900 1.0
Co Co11 1 0.83166000 0.36322800 0.58828100 1.0
Co Co12 1 0.74173300 0.00794400 0.26862700 1.0
Co Co13 1 0.24173300 0.99205600 0.23137300 1.0
Co Co14 1 0.25826700 0.99205600 0.73137300 1.0
Co Co15 1 0.75826700 0.00794400 0.76862700 1.0
Bi Bi16 1 0.90096100 0.13909500 0.01833200 1.0
Bi Bi17 1 0.01594500 0.62118800 0.69444300 1.0
Bi Bi18 1 0.48405500 0.62118800 0.19444300 1.0
Bi Bi19 1 0.98405500 0.37881200 0.30555700 1.0
Bi Bi20 1 0.73525100 0.50076000 0.78907400 1.0
Bi Bi21 1 0.23525100 0.49924000 0.71092600 1.0
Bi Bi22 1 0.26474900 0.49924000 0.21092600 1.0
Bi Bi23 1 0.76474900 0.50076000 0.28907400 1.0
Bi Bi24 1 0.51594500 0.37881200 0.80555700 1.0
Bi Bi25 1 0.18098600 0.10146300 0.46044600 1.0
Bi Bi26 1 0.68098600 0.89853700 0.03955400 1.0
Bi Bi27 1 0.81901400 0.89853700 0.53955400 1.0
Bi Bi28 1 0.40096100 0.86090500 0.48166800 1.0
Bi Bi29 1 0.59903900 0.13909500 0.51833200 1.0
Bi Bi30 1 0.09903900 0.86090500 0.98166800 1.0
Bi Bi31 1 0.31901400 0.10146300 0.96044600 1.0
O O32 1 0.02128600 0.13504300 0.91068500 1.0
O O33 1 0.52128600 0.86495700 0.58931500 1.0
O O34 1 0.97871400 0.86495700 0.08931500 1.0
O O35 1 0.47871400 0.13504300 0.41068500 1.0
O O36 1 0.81400900 0.99099000 0.91739500 1.0
O O37 1 0.31400900 0.00901000 0.58260500 1.0
O O38 1 0.18599100 0.00901000 0.08260500 1.0
O O39 1 0.68599100 0.99099000 0.41739500 1.0
O O40 1 0.80351300 0.96160500 0.14074600 1.0
O O41 1 0.30351300 0.03839500 0.35925400 1.0
O O42 1 0.19648700 0.03839500 0.85925400 1.0
O O43 1 0.69648700 0.96160500 0.64074600 1.0
O O44 1 0.27371600 0.38230300 0.91837100 1.0
O O45 1 0.77371600 0.61769700 0.58162900 1.0
O O46 1 0.72628400 0.61769700 0.08162900 1.0
O O47 1 0.22628400 0.38230300 0.41837100 1.0
O O48 1 0.35074400 0.03242700 0.14566300 1.0
O O49 1 0.85074400 0.96757300 0.35433700 1.0
O O50 1 0.64925600 0.96757300 0.85433700 1.0
O O51 1 0.14925600 0.03242700 0.64566300 1.0
O O52 1 0.35906400 0.92917600 0.84210100 1.0
O O53 1 0.43231000 0.60135100 0.81023300 1.0
O O54 1 0.85906400 0.07082400 0.65789900 1.0
O O55 1 0.14093600 0.92917600 0.34210100 1.0
O O56 1 0.50582000 0.23217600 0.66304200 1.0
O O57 1 0.00582000 0.76782400 0.83695800 1.0
O O58 1 0.49418000 0.76782400 0.33695800 1.0
O O59 1 0.99418000 0.23217600 0.16304200 1.0
O O60 1 0.45982200 0.18468100 0.95344600 1.0
O O61 1 0.95982200 0.81531900 0.54655400 1.0
O O62 1 0.54017800 0.81531900 0.04655400 1.0
O O63 1 0.04017800 0.18468100 0.45344600 1.0
O O64 1 0.89155500 0.57167800 0.19928000 1.0
O O65 1 0.39155500 0.42832200 0.30072000 1.0
O O66 1 0.10844500 0.42832200 0.80072000 1.0
O O67 1 0.60844500 0.57167800 0.69928000 1.0
O O68 1 0.76185400 0.26570400 0.21251400 1.0
O O69 1 0.26185400 0.73429600 0.28748600 1.0
O O70 1 0.23814600 0.73429600 0.78748600 1.0
O O71 1 0.73814600 0.26570400 0.71251400 1.0
O O72 1 0.67001100 0.39934000 0.44075200 1.0
O O73 1 0.17001100 0.60066000 0.05924800 1.0
O O74 1 0.32998900 0.60066000 0.55924800 1.0
O O75 1 0.82998900 0.39934000 0.94075200 1.0
O O76 1 0.70260800 0.75343100 0.29824400 1.0
O O77 1 0.20260800 0.24656900 0.20175600 1.0
O O78 1 0.29739200 0.24656900 0.70175600 1.0
O O79 1 0.79739200 0.75343100 0.79824400 1.0
O O80 1 0.86738200 0.38316900 0.42441800 1.0
O O81 1 0.36738200 0.61683100 0.07558200 1.0
O O82 1 0.13261800 0.61683100 0.57558100 1.0
O O83 1 0.63261800 0.38316900 0.92441900 1.0
O O84 1 0.06769000 0.60135100 0.31023300 1.0
O O85 1 0.56769000 0.39864900 0.18976700 1.0
O O86 1 0.93231000 0.39864900 0.68976700 1.0
O O87 1 0.64093600 0.07082400 0.15789900 1.0
