Cs(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296003 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Cs(CoO2)4

MP-ID

mp-3296003

Elements

Sites

Density

4.2972

g/cm³

Volume

191.91

Å³

Cell a

5.5732

Cell b

5.5732

Cell c

7.8150

α Angle

69.31

β Angle

69.31

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.41	7.1348	100.0	(0,0,1)
18.84	4.7101	25.6	(1,0,0)
18.86	4.7043	12.8	(1,1,1)
20.15	4.4065	11.1	(1,1,0)
20.20	4.3963	22.0	(1,0,1)
24.82	3.5875	13.4	(1,0,-1)
24.89	3.5769	6.7	(1,1,2)
24.96	3.5674	52.1	(0,0,2)
27.80	3.2091	5.0	(1,1,-1)
27.89	3.1994	9.9	(1,0,2)
32.12	2.7866	6.8	(2,1,1)
32.12	2.7864	3.4	(1,-1,0)
34.51	2.5987	5.6	(2,1,0)
34.56	2.5955	5.6	(1,-1,1)
34.60	2.5926	5.6	(2,1,2)
34.70	2.5854	5.5	(1,0,-2)
34.80	2.5783	2.7	(1,1,3)
37.49	2.3992	1.0	(2,2,1)
37.52	2.3974	1.0	(0,2,1)
37.52	2.3974	1.0	(2,0,1)
38.22	2.3551	17.4	(2,0,0)
38.27	2.3521	8.6	(2,2,2)
38.40	2.3441	2.1	(1,1,-2)
38.50	2.3380	4.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.28767

eV/atom

Energy/atom

-10.96656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9666

eV/atom

Volume/atom

14.76

Å³

c/a Ratio

1.4023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9063

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (1)

aaahfntj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296003

Reference Citation

The crystal structure and related material properties of Cs(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-3296003, 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_Cs(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57316144
_cell_length_b   5.57316160
_cell_length_c   7.81501681
_cell_angle_alpha   69.30564255
_cell_angle_beta   69.30564147
_cell_angle_gamma   59.99538455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(CoO2)4
_chemical_formula_sum   'Cs1 Co4 O8'
_cell_volume   191.90969512
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.50000000  1.0
  O  O5  1  0.21098682  0.21098682  0.36595363  1.0
  O  O6  1  0.71026509  0.71026509  0.36623235  1.0
  O  O7  1  0.71020103  0.21229971  0.36629863  1.0
  O  O8  1  0.21229971  0.71020103  0.36629863  1.0
  O  O9  1  0.28979897  0.78770029  0.63370137  1.0
  O  O10  1  0.78770029  0.28979897  0.63370137  1.0
  O  O11  1  0.78901318  0.78901318  0.63404637  1.0
  O  O12  1  0.28973491  0.28973491  0.63376765  1.0

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