Mg(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041012 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Mg(CoO2)2

MP-ID

mp-1041012

Elements

Sites

Density

4.5783

g/cm³

Volume

448.66

Å³

Cell a

5.9501

Cell b

5.9537

Cell c

17.8801

α Angle

60.02

β Angle

60.08

γ Angle

60.12

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
12.12	7.3031	1.2	(0,0,2)
17.18	5.1624	4.0	(0,1,1)
17.19	5.1594	4.1	(1,0,1)
17.21	5.1513	4.1	(1,1,2)
18.22	4.8693	2.9	(0,1,2)
18.22	4.8687	100.0	(0,0,3)
18.23	4.8656	28.1	(1,0,0)
18.23	4.8654	28.1	(0,1,0)
18.24	4.8640	2.9	(1,0,2)
18.26	4.8591	28.4	(1,1,3)
18.27	4.8569	2.9	(1,1,1)
21.06	4.2180	6.4	(0,1,3)
21.08	4.2149	4.3	(1,0,-1)
21.09	4.2131	4.3	(0,1,-1)
21.09	4.2128	6.4	(1,0,3)
21.10	4.2109	4.4	(1,1,4)
21.11	4.2081	6.3	(1,1,0)
24.38	3.6516	1.5	(0,0,4)
25.14	3.5420	2.6	(1,0,-2)
25.16	3.5398	2.6	(0,1,-2)
25.16	3.5397	2.7	(1,1,5)
29.97	2.9815	6.4	(1,-1,0)
29.97	2.9813	22.5	(1,0,-3)
29.99	2.9800	22.5	(1,1,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.73656

eV/atom

Energy/atom

-6.83501

eV/atom

Energy above Hull

0.0989

eV/atom

Uncorrected Energy

-5.9744

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

3.0050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017830

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

0.496

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachgak aaadzmkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041012

Reference Citation

The crystal structure and related material properties of Mg(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-1041012, 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_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95012544
_cell_length_b   5.95367869
_cell_length_c   17.88014081
_cell_angle_alpha   60.02165348
_cell_angle_beta   60.08418285
_cell_angle_gamma   60.12333898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CoO2)2
_chemical_formula_sum   'Mg6 Co12 O24'
_cell_volume   448.66060564
_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  0.12115800  0.12125000  0.04525100  1.0
  Mg  Mg1  1  0.12350000  0.12319000  0.37660400  1.0
  Mg  Mg2  1  0.49947900  0.49802200  0.33418600  1.0
  Mg  Mg3  1  0.12446700  0.12477800  0.70860200  1.0
  Mg  Mg4  1  0.49981000  0.50004400  0.00011600  1.0
  Mg  Mg5  1  0.87519100  0.87514100  0.62496500  1.0
  Co  Co6  1  0.49880500  0.49882000  0.16624700  1.0
  Co  Co7  1  0.49868400  0.00359300  0.16625300  1.0
  Co  Co8  1  0.50018200  0.49919000  0.49874500  1.0
  Co  Co9  1  0.00359000  0.49875100  0.16621800  1.0
  Co  Co10  1  0.49911500  0.00468400  0.49875700  1.0
  Co  Co11  1  0.50014600  0.50129100  0.66625400  1.0
  Co  Co12  1  0.87956000  0.87940400  0.28728700  1.0
  Co  Co13  1  0.49963000  0.49956700  0.83425000  1.0
  Co  Co14  1  0.00410800  0.50009600  0.49897300  1.0
  Co  Co15  1  0.49956200  0.99855400  0.83395500  1.0
  Co  Co16  1  0.99843900  0.49940200  0.83404800  1.0
  Co  Co17  1  0.87628800  0.87600000  0.95725100  1.0
  O  O18  1  0.25448000  0.25463100  0.09156900  1.0
  O  O19  1  0.25835000  0.25794900  0.24164800  1.0
  O  O20  1  0.25463800  0.71611500  0.09149900  1.0
  O  O21  1  0.71600600  0.25476000  0.09154600  1.0
  O  O22  1  0.25132900  0.24605500  0.42780100  1.0
  O  O23  1  0.28071800  0.74550700  0.24272100  1.0
  O  O24  1  0.25859500  0.25786400  0.57475000  1.0
  O  O25  1  0.74594100  0.28059700  0.24265500  1.0
  O  O26  1  0.74168500  0.74206000  0.09152300  1.0
  O  O27  1  0.24646900  0.71803400  0.42810900  1.0
  O  O28  1  0.71921800  0.24997600  0.42814900  1.0
  O  O29  1  0.74546700  0.74558000  0.24270600  1.0
  O  O30  1  0.27229500  0.27216700  0.74806700  1.0
  O  O31  1  0.28982400  0.72637800  0.58499600  1.0
  O  O32  1  0.73031500  0.29077900  0.58471000  1.0
  O  O33  1  0.25845800  0.25836600  0.90806500  1.0
  O  O34  1  0.74266800  0.74393400  0.42403700  1.0
  O  O35  1  0.27294900  0.71151200  0.74736500  1.0
  O  O36  1  0.71122100  0.27358000  0.74744100  1.0
  O  O37  1  0.72565100  0.73053500  0.58491400  1.0
  O  O38  1  0.27776200  0.75126200  0.90624700  1.0
  O  O39  1  0.75128900  0.27759300  0.90638000  1.0
  O  O40  1  0.74097300  0.74115300  0.75902300  1.0
  O  O41  1  0.75198500  0.75183300  0.90612300  1.0

Get direct link