Mg6CoSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022068 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CoSn

MP-ID

mp-1022068

Elements

Sites

Density

3.3278

g/cm³

Volume

322.82

Å³

Cell a

4.8909

Cell b

6.1468

Cell c

10.7380

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
16.51	5.3690	41.3	(0,0,2)
16.62	5.3346	11.3	(0,1,1)
18.14	4.8909	31.6	(1,0,0)
24.62	3.6156	29.3	(1,0,2)
24.70	3.6051	14.6	(1,1,1)
28.86	3.0931	4.0	(0,1,3)
29.05	3.0734	10.5	(0,2,0)
33.38	2.6845	16.8	(0,0,4)
33.60	2.6673	34.5	(0,2,2)
34.30	2.6142	5.5	(1,1,3)
34.47	2.6023	13.1	(1,2,0)
36.75	2.4454	36.4	(2,0,0)
38.25	2.3533	51.8	(1,0,4)
38.44	2.3417	100.0	(1,2,2)
40.54	2.2255	9.0	(2,0,2)
40.58	2.2230	2.9	(2,1,1)
44.70	2.0274	2.1	(0,1,5)
44.83	2.0218	5.8	(0,2,4)
45.04	2.0126	1.9	(0,3,1)
47.39	1.9183	2.4	(2,1,3)
47.51	1.9136	5.5	(2,2,0)
48.61	1.8729	1.4	(1,1,5)
48.74	1.8685	11.1	(1,2,4)
48.94	1.8612	1.5	(1,3,1)

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Energy Properties

Formation Energy/atom

0.09793

eV/atom

Energy/atom

-2.51780

eV/atom

Energy above Hull

0.1618

eV/atom

Uncorrected Energy

-2.5178

eV/atom

Volume/atom

20.18

Å³

c/a Ratio

2.1955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004740

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

0.3602

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.464%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2649

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.577

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgefn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022068

Reference Citation

The crystal structure and related material properties of Mg6CoSn were obtained from the Materials Project database (MP-ID: mp-1022068, 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_Mg6CoSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89087600
_cell_length_b   6.14681400
_cell_length_c   10.73801800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CoSn
_chemical_formula_sum   'Mg12 Co2 Sn2'
_cell_volume   322.82031097
_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  0.24826400  0.41678900  1.0
  Mg  Mg1  1  0.50000000  0.75173600  0.41678900  1.0
  Mg  Mg2  1  0.00000000  0.76641200  0.08611000  1.0
  Mg  Mg3  1  0.00000000  0.23358800  0.08611000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32389100  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33590300  1.0
  Mg  Mg6  1  0.50000000  0.74826400  0.91678900  1.0
  Mg  Mg7  1  0.50000000  0.25173600  0.91678900  1.0
  Mg  Mg8  1  0.00000000  0.26641200  0.58611000  1.0
  Mg  Mg9  1  0.00000000  0.73358800  0.58611000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82389100  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83590300  1.0
  Co  Co12  1  0.50000000  0.00000000  0.16600100  1.0
  Co  Co13  1  0.50000000  0.50000000  0.66600100  1.0
  Sn  Sn14  1  0.50000000  0.50000000  0.16840300  1.0
  Sn  Sn15  1  0.50000000  0.00000000  0.66840300  1.0

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