Mg6ZnCo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022624 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6ZnCo

MP-ID

mp-1022624

Elements

Sites

Density

3.0041

g/cm³

Volume

298.68

Å³

Cell a

4.7656

Cell b

6.0554

Cell c

10.3502

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
17.13	5.1751	25.0	(0,0,2)
18.62	4.7656	17.6	(1,0,0)
25.41	3.5056	14.4	(1,0,2)
29.50	3.0277	5.9	(0,2,0)
34.31	2.6133	29.7	(0,2,2)
34.67	2.5876	14.5	(0,0,4)
35.12	2.5556	7.3	(1,2,0)
37.75	2.3828	36.6	(2,0,0)
39.32	2.2914	100.0	(1,2,2)
39.63	2.2740	48.6	(1,0,4)
41.73	2.1644	5.2	(2,0,2)
46.15	1.9671	2.4	(0,2,4)
48.63	1.8725	2.8	(2,2,0)
50.17	1.8183	6.8	(1,2,4)
51.93	1.7608	17.3	(2,2,2)
52.18	1.7528	8.6	(2,0,4)
53.09	1.7250	1.1	(0,0,6)
56.75	1.6220	1.8	(1,0,6)
61.02	1.5186	1.1	(3,0,2)
61.09	1.5169	1.9	(2,2,4)
61.23	1.5139	8.2	(0,4,0)
61.91	1.4988	15.6	(0,2,6)
64.09	1.4530	1.3	(0,4,2)
64.60	1.4428	1.1	(1,4,0)

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Energy Properties

Formation Energy/atom

0.12796

eV/atom

Energy/atom

-2.14403

eV/atom

Energy above Hull

0.1635

eV/atom

Uncorrected Energy

-2.1440

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

2.1719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007330

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

0.4488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2052

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022624

Reference Citation

The crystal structure and related material properties of Mg6ZnCo were obtained from the Materials Project database (MP-ID: mp-1022624, 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_Mg6ZnCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76556200
_cell_length_b   6.05540900
_cell_length_c   10.35021900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZnCo
_chemical_formula_sum   'Mg12 Zn2 Co2'
_cell_volume   298.68068948
_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  0.25141800  0.58370300  1.0
  Mg  Mg1  1  0.50000000  0.74858200  0.58370300  1.0
  Mg  Mg2  1  0.00000000  0.24094700  0.41072500  1.0
  Mg  Mg3  1  0.00000000  0.75905300  0.41072500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.66953100  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.17520500  1.0
  Mg  Mg6  1  0.50000000  0.75141800  0.08370300  1.0
  Mg  Mg7  1  0.50000000  0.24858200  0.08370300  1.0
  Mg  Mg8  1  0.00000000  0.74094700  0.91072500  1.0
  Mg  Mg9  1  0.00000000  0.25905300  0.91072500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.16953100  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.67520500  1.0
  Zn  Zn12  1  0.50000000  0.00000000  0.83325400  1.0
  Zn  Zn13  1  0.50000000  0.50000000  0.33325400  1.0
  Co  Co14  1  0.50000000  0.00000000  0.33315900  1.0
  Co  Co15  1  0.50000000  0.50000000  0.83315900  1.0

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