Mg6CoC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022081 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoC

MP-ID

mp-1022081

Elements

Sites

Density

2.5465

g/cm³

Volume

141.35

Å³

Cell a

6.0877

Cell b

6.0877

Cell c

3.8358

α Angle

90.00

β Angle

90.00

γ Angle

96.09

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.63	6.0534	48.6	(1,0,0)
19.61	4.5271	3.4	(1,-1,0)
21.84	4.0701	5.6	(1,1,0)
23.19	3.8358	1.4	(0,0,1)
27.53	3.2401	25.0	(1,0,1)
29.51	3.0267	5.2	(2,0,0)
34.51	2.5992	31.3	(2,1,0)
37.86	2.3761	100.0	(2,0,1)
39.58	2.2772	52.9	(2,-1,1)
39.82	2.2636	16.4	(2,-2,0)
44.52	2.0350	13.1	(2,2,0)
44.92	2.0178	5.1	(3,0,0)
45.87	1.9782	1.0	(3,-1,0)
46.59	1.9494	2.8	(2,-2,1)
47.40	1.9179	20.1	(0,0,2)
49.08	1.8561	1.1	(3,1,0)
49.88	1.8283	4.0	(1,0,2)
50.79	1.7977	4.0	(2,2,1)
51.15	1.7858	6.2	(3,0,1)
51.71	1.7676	4.7	(3,-2,0)
52.01	1.7582	1.3	(3,-1,1)
54.96	1.6708	2.8	(3,1,1)
56.83	1.6200	1.5	(2,0,2)
57.40	1.6054	1.5	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.40436

eV/atom

Energy/atom

-5.62030

eV/atom

Energy above Hull

0.4044

eV/atom

Uncorrected Energy

-2.8525

eV/atom

Volume/atom

17.67

Å³

c/a Ratio

0.6301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8839

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4262

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.334

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaegiwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022081

Reference Citation

The crystal structure and related material properties of Mg6CoC were obtained from the Materials Project database (MP-ID: mp-1022081, 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_Mg6CoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08772225
_cell_length_b   6.08772225
_cell_length_c   3.83578300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.08624974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoC
_chemical_formula_sum   'Mg6 Co1 C1'
_cell_volume   141.35423612
_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  0.39523700  0.10915800  0.50000000  1.0
  Mg  Mg1  1  0.89084200  0.60476300  0.50000000  1.0
  Mg  Mg2  1  0.20378800  0.43500200  0.00000000  1.0
  Mg  Mg3  1  0.56499800  0.79621200  0.00000000  1.0
  Mg  Mg4  1  0.71312800  0.28687200  0.00000000  1.0
  Mg  Mg5  1  0.09098900  0.90901100  0.00000000  1.0
  Co  Co6  1  0.89683200  0.10316800  0.50000000  1.0
  C  C7  1  0.24419000  0.75581000  0.50000000  1.0

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