Mg6CuSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022063 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuSb

MP-ID

mp-1022063

Elements

Sites

Density

3.1866

g/cm³

Volume

345.11

Å³

Cell a

4.9743

Cell b

6.1494

Cell c

11.2823

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
15.71	5.6412	4.2	(0,0,2)
16.42	5.3994	44.4	(0,1,1)
17.83	4.9743	4.5	(1,0,0)
23.85	3.7310	36.4	(1,0,2)
24.33	3.6584	35.9	(1,1,1)
27.81	3.2083	13.1	(0,1,3)
29.04	3.0747	10.0	(0,2,0)
31.72	2.8206	24.2	(0,0,4)
33.18	2.6997	12.2	(0,2,2)
33.23	2.6962	19.5	(1,1,3)
34.29	2.6154	1.8	(1,2,0)
36.11	2.4872	34.2	(2,0,0)
36.63	2.4536	25.4	(1,0,4)
37.92	2.3728	100.0	(1,2,2)
39.91	2.2590	9.8	(2,1,1)
42.68	2.1184	8.1	(0,1,5)
43.54	2.0785	8.8	(0,2,4)
44.95	2.0168	3.3	(0,3,1)
46.18	1.9657	6.4	(2,1,3)
46.60	1.9490	4.2	(1,1,5)
46.99	1.9337	5.2	(2,2,0)
47.40	1.9178	1.0	(1,2,4)
48.72	1.8690	5.6	(1,3,1)
48.82	1.8655	14.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.03074

eV/atom

Energy/atom

-2.28212

eV/atom

Energy above Hull

0.1400

eV/atom

Uncorrected Energy

-2.2581

eV/atom

Volume/atom

21.57

Å³

c/a Ratio

2.2681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.3945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2904

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.115

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022063

Reference Citation

The crystal structure and related material properties of Mg6CuSb were obtained from the Materials Project database (MP-ID: mp-1022063, 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_Mg6CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97430100
_cell_length_b   6.14934500
_cell_length_c   11.28229200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuSb
_chemical_formula_sum   'Mg12 Cu2 Sb2'
_cell_volume   345.11056613
_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  0.00000000  0.24623200  0.07708100  1.0
  Mg  Mg1  1  0.00000000  0.75376800  0.07708100  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32861100  1.0
  Mg  Mg3  1  0.50000000  0.73856600  0.40592100  1.0
  Mg  Mg4  1  0.50000000  0.26143400  0.40592100  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16593400  1.0
  Mg  Mg6  1  0.00000000  0.74623200  0.57708100  1.0
  Mg  Mg7  1  0.00000000  0.25376800  0.57708100  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82861100  1.0
  Mg  Mg9  1  0.50000000  0.23856600  0.90592100  1.0
  Mg  Mg10  1  0.50000000  0.76143400  0.90592100  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66593400  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.38038500  1.0
  Cu  Cu13  1  0.00000000  0.00000000  0.88038500  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.15906700  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.65906700  1.0

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