Mg6CrCo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022048 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CrCo

MP-ID

mp-1022048

Elements

Sites

Density

2.8062

g/cm³

Volume

303.86

Å³

Cell a

4.8142

Cell b

6.0500

Cell c

10.4329

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
17.00	5.2164	20.3	(0,0,2)
18.43	4.8142	13.4	(1,0,0)
25.17	3.5378	10.0	(1,0,2)
29.53	3.0250	4.2	(0,2,0)
34.27	2.6168	28.9	(0,2,2)
34.38	2.6082	13.6	(0,0,4)
35.03	2.5613	5.2	(1,2,0)
37.36	2.4071	38.0	(2,0,0)
39.18	2.2991	100.0	(1,2,2)
39.29	2.2933	50.2	(1,0,4)
41.31	2.1856	4.0	(2,0,2)
45.94	1.9753	1.4	(0,2,4)
48.32	1.8835	1.9	(2,2,0)
49.90	1.8275	5.3	(1,2,4)
51.59	1.7716	16.7	(2,2,2)
51.67	1.7689	7.9	(2,0,4)
56.25	1.6354	1.4	(1,0,6)
60.64	1.5270	1.0	(2,2,4)
61.29	1.5125	8.1	(0,4,0)
61.51	1.5075	15.6	(0,2,6)
64.81	1.4386	1.6	(1,2,6)
68.60	1.3680	17.0	(3,2,2)
68.67	1.3668	8.6	(3,0,4)
72.20	1.3084	2.6	(0,4,4)

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Energy Properties

Formation Energy/atom

0.27217

eV/atom

Energy/atom

-3.04899

eV/atom

Energy above Hull

0.2734

eV/atom

Uncorrected Energy

-3.0490

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

2.1671

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

0.4736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2066

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.312

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgees

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022048

Reference Citation

The crystal structure and related material properties of Mg6CrCo were obtained from the Materials Project database (MP-ID: mp-1022048, 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_Mg6CrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81418600
_cell_length_b   6.04997100
_cell_length_c   10.43286800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrCo
_chemical_formula_sum   'Mg12 Cr2 Co2'
_cell_volume   303.86443420
_cell_formula_units_Z   2
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  0.24908800  0.08266600  1.0
  Mg  Mg1  1  0.50000000  0.75091200  0.08266600  1.0
  Mg  Mg2  1  0.00000000  0.24382900  0.91044000  1.0
  Mg  Mg3  1  0.00000000  0.75617100  0.91044000  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.17581300  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.67189400  1.0
  Mg  Mg6  1  0.50000000  0.74908800  0.58266600  1.0
  Mg  Mg7  1  0.50000000  0.25091200  0.58266600  1.0
  Mg  Mg8  1  0.00000000  0.74382900  0.41044000  1.0
  Mg  Mg9  1  0.00000000  0.25617100  0.41044000  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.67581300  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.17189400  1.0
  Cr  Cr12  1  0.50000000  0.50000000  0.83393400  1.0
  Cr  Cr13  1  0.50000000  0.00000000  0.33393400  1.0
  Co  Co14  1  0.50000000  0.50000000  0.33215200  1.0
  Co  Co15  1  0.50000000  0.00000000  0.83215200  1.0

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