Mg6CuB

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022085 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuB

MP-ID

mp-1022085

Elements

Sites

Density

2.5004

g/cm³

Volume

292.46

Å³

Cell a

4.4889

Cell b

6.4021

Cell c

10.1765

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
16.36	5.4190	33.7	(0,1,1)
17.43	5.0883	6.7	(0,0,2)
19.78	4.4889	2.3	(1,0,0)
25.77	3.4569	28.0	(1,1,1)
26.48	3.3662	1.0	(1,0,2)
27.87	3.2011	1.0	(0,2,0)
29.81	2.9974	9.3	(0,1,3)
33.06	2.7095	22.0	(0,2,2)
34.41	2.6063	1.1	(1,2,0)
35.28	2.5441	13.9	(0,0,4)
36.03	2.4928	12.0	(1,1,3)
38.82	2.3197	100.0	(1,2,2)
40.18	2.2445	28.9	(2,0,0)
40.77	2.2134	35.2	(1,0,4)
43.32	2.0886	4.1	(0,3,1)
43.65	2.0736	6.1	(2,1,1)
44.10	2.0536	1.1	(2,0,2)
46.84	1.9396	2.9	(0,1,5)
48.05	1.8937	3.9	(1,3,1)
50.11	1.8205	2.2	(1,2,4)
50.53	1.8063	2.3	(0,3,3)
50.82	1.7966	4.2	(2,1,3)
51.31	1.7805	4.2	(1,1,5)
52.98	1.7285	10.6	(2,2,2)

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Energy Properties

Formation Energy/atom

0.34418

eV/atom

Energy/atom

-5.05694

eV/atom

Energy above Hull

0.4100

eV/atom

Uncorrected Energy

-2.2065

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

2.2670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.125

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

0.4667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.326%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2879

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022085

Reference Citation

The crystal structure and related material properties of Mg6CuB were obtained from the Materials Project database (MP-ID: mp-1022085, 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_Mg6CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48891700
_cell_length_b   6.40211700
_cell_length_c   10.17651100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuB
_chemical_formula_sum   'Mg12 Cu2 B2'
_cell_volume   292.45839243
_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  0.25349300  0.59633400  1.0
  Mg  Mg1  1  0.50000000  0.74650700  0.59633400  1.0
  Mg  Mg2  1  0.00000000  0.24242100  0.40690000  1.0
  Mg  Mg3  1  0.00000000  0.75757900  0.40690000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67372200  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.17319500  1.0
  Mg  Mg6  1  0.50000000  0.75349300  0.09633400  1.0
  Mg  Mg7  1  0.50000000  0.24650700  0.09633400  1.0
  Mg  Mg8  1  0.00000000  0.74242100  0.90690000  1.0
  Mg  Mg9  1  0.00000000  0.25757900  0.90690000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17372200  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.67319500  1.0
  Cu  Cu12  1  0.50000000  0.00000000  0.83770900  1.0
  Cu  Cu13  1  0.50000000  0.50000000  0.33770900  1.0
  B  B14  1  0.50000000  0.00000000  0.30891200  1.0
  B  B15  1  0.50000000  0.50000000  0.80891200  1.0

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