Mg6CuMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022070 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuMo

MP-ID

mp-1022070

Elements

Sites

Density

3.3342

g/cm³

Volume

304.11

Å³

Cell a

4.7693

Cell b

6.0850

Cell c

10.4791

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
16.85	5.2621	5.0	(0,1,1)
16.92	5.2395	39.1	(0,0,2)
18.60	4.7693	27.6	(1,0,0)
25.20	3.5338	3.1	(1,1,1)
25.25	3.5269	23.5	(1,0,2)
29.36	3.0425	9.2	(0,2,0)
29.49	3.0294	1.1	(0,1,3)
34.08	2.6311	33.8	(0,2,2)
34.23	2.6198	15.7	(0,0,4)
34.98	2.5650	11.5	(1,2,0)
35.09	2.5571	1.4	(1,1,3)
37.72	2.3846	35.8	(2,0,0)
39.10	2.3038	100.0	(1,2,2)
39.24	2.2962	50.6	(1,0,4)
41.61	2.1704	7.9	(2,0,2)
45.70	1.9852	4.0	(0,2,4)
48.50	1.8768	4.4	(2,2,0)
49.75	1.8328	10.3	(1,2,4)
51.74	1.7669	19.6	(2,2,2)
51.85	1.7635	9.2	(2,0,4)
52.39	1.7465	1.8	(0,0,6)
56.08	1.6400	3.0	(1,0,6)
58.02	1.5898	1.2	(3,0,0)
60.70	1.5257	3.3	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

0.25570

eV/atom

Energy/atom

-2.83526

eV/atom

Energy above Hull

0.2927

eV/atom

Uncorrected Energy

-2.8353

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

2.1972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8407

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006050

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

1.6912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3185

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.426

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022070

Reference Citation

The crystal structure and related material properties of Mg6CuMo were obtained from the Materials Project database (MP-ID: mp-1022070, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg6CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76925600
_cell_length_b   6.08495600
_cell_length_c   10.47908100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuMo
_chemical_formula_sum   'Mg12 Cu2 Mo2'
_cell_volume   304.11040129
_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  0.25279000  0.58212800  1.0
  Mg  Mg1  1  0.00000000  0.74721000  0.58212800  1.0
  Mg  Mg2  1  0.50000000  0.24641100  0.41078700  1.0
  Mg  Mg3  1  0.50000000  0.75358900  0.41078700  1.0
  Mg  Mg4  1  0.50000000  0.00000000  0.67356500  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17475300  1.0
  Mg  Mg6  1  0.00000000  0.75279000  0.08212800  1.0
  Mg  Mg7  1  0.00000000  0.24721000  0.08212800  1.0
  Mg  Mg8  1  0.50000000  0.74641100  0.91078700  1.0
  Mg  Mg9  1  0.50000000  0.25358900  0.91078700  1.0
  Mg  Mg10  1  0.50000000  0.50000000  0.17356500  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67475300  1.0
  Cu  Cu12  1  0.00000000  0.00000000  0.83376600  1.0
  Cu  Cu13  1  0.00000000  0.50000000  0.33376600  1.0
  Mo  Mo14  1  0.00000000  0.00000000  0.33209000  1.0
  Mo  Mo15  1  0.00000000  0.50000000  0.83209000  1.0

Get direct link