ZnCoBi2O7
High-Entropy Materials HEAMP-ID: mp-1042620 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnCoBi2O7
MP-ID
mp-1042620
Elements
4
Sites
88
Density
7.0720
g/cm³
Volume
1,229.06
ų
Cell a
15.2601
Å
Cell b
7.1125
Å
Cell c
11.5940
Å
α Angle
77.61
°
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 |
|---|---|---|---|
| 9.73 | 9.0937 | 20.1 | (1,0,1) |
| 11.60 | 7.6301 | 16.9 | (2,0,0) |
| 12.74 | 6.9467 | 2.5 | (0,1,0) |
| 14.65 | 6.0458 | 2.5 | (1,1,1) |
| 15.65 | 5.6619 | 5.8 | (0,0,2) |
| 17.26 | 5.1367 | 1.3 | (2,1,0) |
| 17.35 | 5.1117 | 81.3 | (1,1,-1) |
| 17.79 | 4.9850 | 1.7 | (2,1,1) |
| 17.96 | 4.9384 | 46.3 | (0,1,2) |
| 18.89 | 4.6985 | 3.3 | (1,1,2) |
| 20.08 | 4.4214 | 20.6 | (2,1,-1) |
| 21.65 | 4.1041 | 6.0 | (3,1,0) |
| 22.28 | 3.9895 | 56.2 | (0,1,-2) |
| 23.04 | 3.8598 | 16.9 | (1,1,-2) |
| 23.32 | 3.8150 | 19.0 | (4,0,0) |
| 23.51 | 3.7839 | 9.6 | (3,0,2) |
| 23.98 | 3.7107 | 2.7 | (3,1,-1) |
| 24.29 | 3.6642 | 46.3 | (1,0,3) |
| 24.62 | 3.6154 | 6.3 | (4,0,1) |
| 25.00 | 3.5616 | 13.0 | (1,1,3) |
| 25.13 | 3.5433 | 6.2 | (3,1,2) |
| 25.19 | 3.5354 | 2.2 | (2,1,-2) |
| 25.65 | 3.4734 | 17.9 | (0,2,0) |
| 26.31 | 3.3868 | 15.2 | (1,2,0) |
Energy Properties
Formation Energy/atom
-1.25616
eV/atom
Energy/atom
-5.87516
eV/atom
Energy above Hull
0.1684
eV/atom
Uncorrected Energy
-5.2891
eV/atom
Volume/atom
13.97
ų
c/a Ratio
0.7598
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0093
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
3.6027
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.067%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7500
smaller = more stable mixing
VEC
5.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.853
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-1042620
Reference Citation
The crystal structure and related material properties of ZnCoBi2O7 were obtained from the Materials Project database (MP-ID: mp-1042620, 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
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Raw CIF Data
# generated using pymatgen
data_ZnCoBi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.26010100
_cell_length_b 7.11245800
_cell_length_c 11.59399692
_cell_angle_alpha 77.60763385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoBi2O7
_chemical_formula_sum 'Zn8 Co8 Bi16 O56'
_cell_volume 1229.05659851
_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
Zn Zn0 1 0.48438600 0.93893600 0.86779400 1.0
Zn Zn1 1 0.89544700 0.79739400 0.87873700 1.0
Zn Zn2 1 0.39544700 0.20260600 0.62126300 1.0
Zn Zn3 1 0.10455300 0.20260600 0.12126300 1.0
Zn Zn4 1 0.60455300 0.79739400 0.37873700 1.0
Zn Zn5 1 0.01561400 0.93893600 0.36779400 1.0
Zn Zn6 1 0.51561400 0.06106400 0.13220600 1.0
Zn Zn7 1 0.98438600 0.06106400 0.63220600 1.0
Co Co8 1 0.67341900 0.34391900 0.08810100 1.0
Co Co9 1 0.17341900 0.65608100 0.41189900 1.0
Co Co10 1 0.32658100 0.65608100 0.91189900 1.0
Co Co11 1 0.82658100 0.34391900 0.58810100 1.0
Co Co12 1 0.74662300 0.00425400 0.25566600 1.0
Co Co13 1 0.24662300 0.99574600 0.24433400 1.0
Co Co14 1 0.25337700 0.99574600 0.74433400 1.0
Co Co15 1 0.75337700 0.00425400 0.75566600 1.0
Bi Bi16 1 0.90040900 0.12365100 0.03381200 1.0
Bi Bi17 1 0.99563400 0.58841000 0.65851800 1.0
Bi Bi18 1 0.50436600 0.58841000 0.15851800 1.0
Bi Bi19 1 0.00436600 0.41159000 0.34148200 1.0
Bi Bi20 1 0.71448200 0.47498700 0.80792700 1.0
Bi Bi21 1 0.21448200 0.52501300 0.69207300 1.0
Bi Bi22 1 0.28551800 0.52501300 0.19207300 1.0
Bi Bi23 1 0.78551800 0.47498700 0.30792700 1.0
Bi Bi24 1 0.49563400 0.41159000 0.84148200 1.0
Bi Bi25 1 0.20037600 0.12734400 0.48765400 1.0
Bi Bi26 1 0.70037600 0.87265600 0.01234600 1.0
Bi Bi27 1 0.79962400 0.87265600 0.51234600 1.0
Bi Bi28 1 0.40040900 0.87634900 0.46618800 1.0
Bi Bi29 1 0.59959100 0.12365100 0.53381200 1.0
Bi Bi30 1 0.09959100 0.87634900 0.96618800 1.0
Bi Bi31 1 0.29962400 0.12734400 0.98765400 1.0
O O32 1 0.04538200 0.16308000 0.98208500 1.0
O O33 1 0.54538200 0.83692000 0.51791500 1.0
O O34 1 0.95461800 0.83692000 0.01791500 1.0
O O35 1 0.45461800 0.16308000 0.48208500 1.0
O O36 1 0.81929300 0.03282900 0.89166500 1.0
O O37 1 0.31929300 0.96717100 0.60833500 1.0
O O38 1 0.18070700 0.96717100 0.10833500 1.0
O O39 1 0.68070700 0.03282900 0.39166500 1.0
O O40 1 0.80681200 0.91396700 0.13992400 1.0
O O41 1 0.30681200 0.08603300 0.36007600 1.0
O O42 1 0.19318800 0.08603300 0.86007600 1.0
O O43 1 0.69318800 0.91396700 0.63992400 1.0
O O44 1 0.31524800 0.41607700 0.87219600 1.0
O O45 1 0.81524800 0.58392300 0.62780400 1.0
O O46 1 0.68475200 0.58392300 0.12780400 1.0
O O47 1 0.18475200 0.41607700 0.37219600 1.0
O O48 1 0.34747000 0.99197300 0.15606500 1.0
O O49 1 0.84747000 0.00802700 0.34393500 1.0
O O50 1 0.65253000 0.00802700 0.84393500 1.0
O O51 1 0.15253000 0.99197300 0.65606500 1.0
O O52 1 0.34687800 0.93986900 0.87389800 1.0
O O53 1 0.43321000 0.68411800 0.81826800 1.0
O O54 1 0.84687800 0.06013100 0.62610200 1.0
O O55 1 0.15312200 0.93986900 0.37389800 1.0
O O56 1 0.48671300 0.18738800 0.74017300 1.0
O O57 1 0.98671300 0.81261200 0.75982700 1.0
O O58 1 0.51328700 0.81261200 0.25982700 1.0
O O59 1 0.01328700 0.18738800 0.24017300 1.0
O O60 1 0.45379900 0.17375200 0.98063300 1.0
O O61 1 0.95379900 0.82624800 0.51936700 1.0
O O62 1 0.54620100 0.82624800 0.01936700 1.0
O O63 1 0.04620100 0.17375200 0.48063300 1.0
O O64 1 0.90549300 0.52930000 0.21484300 1.0
O O65 1 0.40549300 0.47070000 0.28515700 1.0
O O66 1 0.09450700 0.47070000 0.78515700 1.0
O O67 1 0.59450700 0.52930000 0.71484300 1.0
O O68 1 0.76127000 0.26329400 0.19868300 1.0
O O69 1 0.26127000 0.73670600 0.30131700 1.0
O O70 1 0.23873000 0.73670600 0.80131700 1.0
O O71 1 0.73873000 0.26329400 0.69868300 1.0
O O72 1 0.73207800 0.34501100 0.47979400 1.0
O O73 1 0.23207800 0.65498900 0.02020600 1.0
O O74 1 0.26792200 0.65498900 0.52020600 1.0
O O75 1 0.76792200 0.34501100 0.97979400 1.0
O O76 1 0.72691100 0.73733200 0.33973500 1.0
O O77 1 0.22691100 0.26266800 0.16026500 1.0
O O78 1 0.27308900 0.26266800 0.66026500 1.0
O O79 1 0.77308900 0.73733200 0.83973500 1.0
O O80 1 0.89164000 0.44113300 0.44872400 1.0
O O81 1 0.39164000 0.55886700 0.05127600 1.0
O O82 1 0.10836000 0.55886700 0.55127600 1.0
O O83 1 0.60836000 0.44113300 0.94872400 1.0
O O84 1 0.06679000 0.68411800 0.31826800 1.0
O O85 1 0.56679000 0.31588200 0.18173200 1.0
O O86 1 0.93321000 0.31588200 0.68173200 1.0
O O87 1 0.65312200 0.06013100 0.12610200 1.0
