Mg6CuSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022096 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuSn

MP-ID

mp-1022096

Elements

Sites

Density

3.2353

g/cm³

Volume

336.79

Å³

Cell a

4.9402

Cell b

6.3361

Cell c

10.7596

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
16.23	5.4597	9.0	(0,1,1)
16.48	5.3798	39.4	(0,0,2)
17.96	4.9402	31.5	(1,0,0)
24.30	3.6632	10.1	(1,1,1)
24.46	3.6387	30.0	(1,0,2)
28.17	3.1680	11.1	(0,2,0)
28.60	3.1212	2.9	(0,1,3)
32.81	2.7299	34.3	(0,2,2)
33.31	2.6899	16.6	(0,0,4)
33.61	2.6668	13.9	(1,2,0)
33.97	2.6387	3.8	(1,1,3)
36.37	2.4701	34.9	(2,0,0)
37.65	2.3893	100.0	(1,2,2)
38.09	2.3624	48.3	(1,0,4)
40.07	2.2505	2.1	(2,1,1)
40.17	2.2448	9.0	(2,0,2)
43.68	2.0725	1.4	(0,3,1)
44.17	2.0505	6.3	(0,2,4)
44.46	2.0376	1.3	(0,1,5)
46.63	1.9480	5.7	(2,2,0)
46.91	1.9369	1.7	(2,1,3)
47.58	1.9111	1.2	(1,3,1)
48.04	1.8938	11.1	(1,2,4)
48.32	1.8837	1.2	(1,1,5)

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Energy Properties

Formation Energy/atom

0.01646

eV/atom

Energy/atom

-2.21998

eV/atom

Energy above Hull

0.1161

eV/atom

Uncorrected Energy

-2.2200

eV/atom

Volume/atom

21.05

Å³

c/a Ratio

2.1780

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.5520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2689

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgege

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022096

Reference Citation

The crystal structure and related material properties of Mg6CuSn were obtained from the Materials Project database (MP-ID: mp-1022096, 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_Mg6CuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94019000
_cell_length_b   6.33607100
_cell_length_c   10.75957300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuSn
_chemical_formula_sum   'Mg12 Cu2 Sn2'
_cell_volume   336.78964013
_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  0.74928100  0.08404500  1.0
  Mg  Mg1  1  0.50000000  0.25071900  0.08404500  1.0
  Mg  Mg2  1  0.00000000  0.76168100  0.91455500  1.0
  Mg  Mg3  1  0.00000000  0.23831900  0.91455500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.17201900  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.66468000  1.0
  Mg  Mg6  1  0.50000000  0.24928100  0.58404500  1.0
  Mg  Mg7  1  0.50000000  0.75071900  0.58404500  1.0
  Mg  Mg8  1  0.00000000  0.26168100  0.41455500  1.0
  Mg  Mg9  1  0.00000000  0.73831900  0.41455500  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.67201900  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.16468000  1.0
  Cu  Cu12  1  0.50000000  0.50000000  0.33297400  1.0
  Cu  Cu13  1  0.50000000  0.00000000  0.83297400  1.0
  Sn  Sn14  1  0.50000000  0.50000000  0.83312900  1.0
  Sn  Sn15  1  0.50000000  0.00000000  0.33312900  1.0

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