Mg6CrCoO8

High-Entropy Materials HEA

MP-ID: mp-1031979 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CrCoO8

MP-ID

mp-1031979

Elements

Sites

Density

4.0825

g/cm³

Volume

156.50

Å³

Cell a

8.5354

Cell b

4.2819

Cell c

4.2819

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
10.36	8.5354	42.1	(1,0,0)
20.81	4.2677	8.9	(2,0,0)
29.50	3.0278	7.4	(0,1,1)
31.35	2.8536	11.8	(1,1,1)
31.44	2.8451	2.9	(3,0,0)
36.38	2.4694	37.6	(2,1,1)
42.21	2.1410	100.0	(0,2,0)
42.36	2.1339	49.2	(4,0,0)
43.58	2.0766	4.8	(1,2,0)
43.66	2.0734	5.5	(3,1,1)
47.51	1.9137	3.5	(2,2,0)
52.46	1.7442	2.5	(4,1,1)
53.57	1.7107	2.2	(3,2,0)
61.23	1.5139	28.2	(0,2,2)
61.34	1.5114	55.8	(4,2,0)
62.29	1.4906	1.4	(1,2,2)
65.41	1.4268	1.2	(2,2,2)
70.40	1.3373	1.7	(1,3,1)
70.56	1.3347	1.1	(5,2,0)
73.35	1.2907	12.4	(2,3,1)
73.56	1.2875	6.2	(6,1,1)
77.27	1.2347	25.4	(4,2,2)
78.18	1.2227	1.6	(3,3,1)
84.80	1.1433	1.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.61591

eV/atom

Energy/atom

-6.75047

eV/atom

Energy above Hull

0.1293

eV/atom

Uncorrected Energy

-6.1797

eV/atom

Volume/atom

9.78

Å³

c/a Ratio

0.5017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039050

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

1.4293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.371%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0180

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgspn aaacgstj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031979

Reference Citation

The crystal structure and related material properties of Mg6CrCoO8 were obtained from the Materials Project database (MP-ID: mp-1031979, 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_Mg6CrCoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53541091
_cell_length_b   4.28194147
_cell_length_c   4.28194147
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrCoO8
_chemical_formula_sum   'Mg6 Cr1 Co1 O8'
_cell_volume   156.49695324
_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
  Mg  Mg0  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.24793344  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.75206656  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.24793344  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.75206656  0.50000000  0.00000000  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25744575  0.00000000  0.00000000  1.0
  O  O9  1  0.74255425  0.00000000  0.00000000  1.0
  O  O10  1  0.24536083  0.50000000  0.50000000  1.0
  O  O11  1  0.75463917  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

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