Mg(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1040938 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Mg(CoO2)2

MP-ID

mp-1040938

Elements

Sites

Density

4.5437

g/cm³

Volume

452.08

Å³

Cell a

5.9781

Cell b

5.9781

Cell c

14.6067

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.13	5.1772	5.5	(1,0,-1,0)
18.18	4.8798	73.1	(1,0,-1,1)
18.22	4.8689	44.4	(0,0,0,3)
21.03	4.2236	7.3	(1,0,-1,2)
25.11	3.5468	1.6	(1,-1,0,3)
25.11	3.5468	3.2	(1,0,-1,3)
29.89	2.9891	6.1	(2,-1,-1,0)
29.89	2.9891	3.1	(1,1,-2,0)
29.94	2.9841	19.7	(1,0,-1,4)
35.21	2.5489	64.6	(2,0,-2,1)
35.23	2.5473	64.3	(2,-1,-1,3)
35.23	2.5473	32.1	(1,1,-2,3)
35.28	2.5442	48.2	(1,0,-1,5)
36.84	2.4399	22.5	(2,0,-2,2)
36.92	2.4345	6.7	(0,0,0,6)
42.82	2.1118	100.0	(2,0,-2,4)
46.84	1.9395	1.6	(3,-2,-1,1)
46.84	1.9395	3.2	(3,-1,-2,1)
46.90	1.9374	1.5	(2,-2,0,5)
46.90	1.9374	3.0	(2,0,-2,5)
46.95	1.9354	2.0	(1,0,-1,7)
53.10	1.7248	4.3	(3,-1,-2,4)
53.10	1.7248	2.2	(2,1,-3,4)
53.19	1.7219	1.8	(1,0,-1,8)

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Energy Properties

Formation Energy/atom

-1.73846

eV/atom

Energy/atom

-6.83691

eV/atom

Energy above Hull

0.0970

eV/atom

Uncorrected Energy

-5.9763

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

2.4434

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.0881

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8837

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachfxh aaadzraw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040938

Reference Citation

The crystal structure and related material properties of Mg(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-1040938, 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_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97812688
_cell_length_b   5.97812688
_cell_length_c   14.60671300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CoO2)2
_chemical_formula_sum   'Mg6 Co12 O24'
_cell_volume   452.07796759
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.66666700  0.33333300  0.95589800  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.62429600  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.99892800  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.29101800  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.70991100  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.37520200  1.0
  Co  Co6  1  0.16795700  0.83204300  0.83366400  1.0
  Co  Co7  1  0.16795700  0.33591500  0.83366400  1.0
  Co  Co8  1  0.83322100  0.16677900  0.50010500  1.0
  Co  Co9  1  0.66408500  0.83204300  0.83366400  1.0
  Co  Co10  1  0.00000000  0.00000000  0.66704700  1.0
  Co  Co11  1  0.83322100  0.66644200  0.50010500  1.0
  Co  Co12  1  0.50052100  0.49947900  0.16679000  1.0
  Co  Co13  1  0.33355800  0.16677900  0.50010500  1.0
  Co  Co14  1  0.99895700  0.49947900  0.16679000  1.0
  Co  Co15  1  0.66666700  0.33333300  0.33316500  1.0
  Co  Co16  1  0.50052100  0.00104300  0.16679000  1.0
  Co  Co17  1  0.00000000  0.00000000  0.04458300  1.0
  O  O18  1  0.48902300  0.97804700  0.90647300  1.0
  O  O19  1  0.33333300  0.66666700  0.75878800  1.0
  O  O20  1  0.02195300  0.51097700  0.90647300  1.0
  O  O21  1  0.48902300  0.51097700  0.90647300  1.0
  O  O22  1  0.84883400  0.15116600  0.75323300  1.0
  O  O23  1  0.15437000  0.30874100  0.57746300  1.0
  O  O24  1  0.30233100  0.15116600  0.75323300  1.0
  O  O25  1  0.00000000  0.00000000  0.90932300  1.0
  O  O26  1  0.69125900  0.84563000  0.57746300  1.0
  O  O27  1  0.00000000  0.00000000  0.42609100  1.0
  O  O28  1  0.84883400  0.69766900  0.75323300  1.0
  O  O29  1  0.15437000  0.84563000  0.57746300  1.0
  O  O30  1  0.51262200  0.48737800  0.42144600  1.0
  O  O31  1  0.81887500  0.63775100  0.24868200  1.0
  O  O32  1  0.97475500  0.48737800  0.42144600  1.0
  O  O33  1  0.66666700  0.33333300  0.57444600  1.0
  O  O34  1  0.66666700  0.33333300  0.09199600  1.0
  O  O35  1  0.36224900  0.18112500  0.24868200  1.0
  O  O36  1  0.51262200  0.02524500  0.42144600  1.0
  O  O37  1  0.81887500  0.18112500  0.24868200  1.0
  O  O38  1  0.17587500  0.82412500  0.09110100  1.0
  O  O39  1  0.33333300  0.66666700  0.24055000  1.0
  O  O40  1  0.64824900  0.82412500  0.09110100  1.0
  O  O41  1  0.17587500  0.35175100  0.09110100  1.0

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