Mg6CuMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022101 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuMo

MP-ID

mp-1022101

Elements

Sites

Density

3.2922

g/cm³

Volume

308.00

Å³

Cell a

4.8099

Cell b

6.0669

Cell c

10.5546

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
16.80	5.2773	20.7	(0,0,2)
16.86	5.2599	69.0	(0,1,1)
18.45	4.8099	2.0	(1,0,0)
25.05	3.5549	16.9	(1,0,2)
25.09	3.5496	10.3	(1,1,1)
29.35	3.0435	2.2	(0,1,3)
29.45	3.0335	10.2	(0,2,0)
33.98	2.6386	9.8	(0,0,4)
34.09	2.6299	29.8	(0,2,2)
34.89	2.5719	23.7	(1,1,3)
37.39	2.4050	40.1	(2,0,0)
38.93	2.3134	56.2	(1,0,4)
39.03	2.3075	100.0	(1,2,2)
41.25	2.1884	4.2	(2,0,2)
41.28	2.1872	14.2	(2,1,1)
45.50	1.9937	1.9	(0,1,5)
45.68	1.9862	3.8	(0,3,1)
48.23	1.8870	1.1	(2,1,3)
48.29	1.8846	4.9	(2,2,0)
49.49	1.8417	7.9	(1,1,5)
49.55	1.8395	10.7	(1,2,4)
49.66	1.8358	3.6	(1,3,1)
51.41	1.7775	5.8	(2,0,4)
51.49	1.7748	17.6	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.24739

eV/atom

Energy/atom

-2.84357

eV/atom

Energy above Hull

0.2844

eV/atom

Uncorrected Energy

-2.8436

eV/atom

Volume/atom

19.25

Å³

c/a Ratio

2.1943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7634

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002480

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)

aaacgegx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022101

Reference Citation

The crystal structure and related material properties of Mg6CuMo were obtained from the Materials Project database (MP-ID: mp-1022101, 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   4.80993200
_cell_length_b   6.06691200
_cell_length_c   10.55455400
_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   307.99702274
_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  0.26394800  0.09117700  1.0
  Mg  Mg1  1  0.00000000  0.73605200  0.09117700  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33389000  1.0
  Mg  Mg3  1  0.50000000  0.74019300  0.41501800  1.0
  Mg  Mg4  1  0.50000000  0.25980700  0.41501800  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16585900  1.0
  Mg  Mg6  1  0.00000000  0.76394800  0.59117700  1.0
  Mg  Mg7  1  0.00000000  0.23605200  0.59117700  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83389000  1.0
  Mg  Mg9  1  0.50000000  0.24019300  0.91501800  1.0
  Mg  Mg10  1  0.50000000  0.75980700  0.91501800  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66585900  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.31734900  1.0
  Cu  Cu13  1  0.00000000  0.00000000  0.81734900  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.17051200  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.67051200  1.0

Get direct link