CsMg6CoO8

High-Entropy Materials HEA

MP-ID: mp-1032311 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsMg6CoO8

MP-ID

mp-1032311

Elements

Sites

Density

4.1486

g/cm³

Volume

186.39

Å³

Cell a

9.3687

Cell b

4.4604

Cell c

4.4604

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.44	9.3687	83.1	(1,0,0)
18.94	4.6844	35.8	(2,0,0)
19.91	4.4604	12.4	(0,1,0)
22.07	4.0272	16.6	(1,1,0)
27.61	3.2302	12.4	(2,1,0)
28.30	3.1540	23.3	(0,1,1)
28.58	3.1229	28.9	(3,0,0)
29.89	2.9891	43.9	(1,1,1)
34.28	2.6162	62.9	(2,1,1)
35.08	2.5582	8.5	(3,1,0)
38.43	2.3422	49.2	(4,0,0)
40.45	2.2302	100.0	(0,2,0)
40.66	2.2191	12.5	(3,1,1)
41.63	2.1696	10.3	(1,2,0)
43.65	2.0737	2.3	(4,1,0)
45.02	2.0136	14.6	(2,2,0)
45.47	1.9947	2.9	(0,2,1)
46.55	1.9510	4.8	(1,2,1)
48.41	1.8804	11.5	(4,1,1)
49.68	1.8353	4.9	(2,2,1)
50.27	1.8149	22.1	(3,2,0)
53.01	1.7275	1.2	(5,1,0)
54.59	1.6811	4.7	(3,2,1)
57.02	1.6151	55.4	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.12761

eV/atom

Energy/atom

-5.71560

eV/atom

Energy above Hull

0.5094

eV/atom

Uncorrected Energy

-5.2697

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

0.4761

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6663

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.5829

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0792

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgtch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032311

Reference Citation

The crystal structure and related material properties of CsMg6CoO8 were obtained from the Materials Project database (MP-ID: mp-1032311, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CsMg6CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36871618
_cell_length_b   4.46035629
_cell_length_c   4.46035629
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6CoO8
_chemical_formula_sum   'Cs1 Mg6 Co1 O8'
_cell_volume   186.38853074
_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  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27719742  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.72280258  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.27719742  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.72280258  0.50000000  0.00000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26495849  0.00000000  0.00000000  1.0
  O  O9  1  0.73504151  0.00000000  0.00000000  1.0
  O  O10  1  0.28816049  0.50000000  0.50000000  1.0
  O  O11  1  0.71183951  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link