CaMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1023314 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaMg6Cu

MP-ID

mp-1023314

Elements

Sites

Density

2.2351

g/cm³

Volume

370.65

Å³

Cell a

4.9725

Cell b

6.2934

Cell c

11.8442

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
14.96	5.9221	7.5	(0,0,2)
15.95	5.5576	29.1	(0,1,1)
17.84	4.9725	2.1	(1,0,0)
23.36	3.8081	14.2	(1,0,2)
24.01	3.7057	9.3	(1,1,1)
26.65	3.3444	2.1	(0,1,3)
28.36	3.1467	3.9	(0,2,0)
30.18	2.9611	9.7	(0,0,4)
32.21	2.7788	29.7	(0,2,2)
32.26	2.7751	18.1	(1,1,3)
33.71	2.6590	1.0	(1,2,0)
35.28	2.5441	54.8	(1,0,4)
36.13	2.4863	39.6	(2,0,0)
37.06	2.4257	100.0	(1,2,2)
39.30	2.2924	1.5	(2,0,2)
39.72	2.2695	5.9	(2,1,1)
40.70	2.2170	6.4	(0,1,5)
41.89	2.1564	3.0	(0,2,4)
43.83	2.0656	1.8	(0,3,1)
44.76	2.0249	5.5	(1,1,5)
45.46	1.9953	1.1	(2,1,3)
45.87	1.9784	5.6	(1,2,4)
45.97	1.9740	2.4	(0,0,6)
46.55	1.9508	1.9	(2,2,0)

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Energy Properties

Formation Energy/atom

0.05165

eV/atom

Energy/atom

-5.31097

eV/atom

Energy above Hull

0.1285

eV/atom

Uncorrected Energy

-1.9253

eV/atom

Volume/atom

23.17

Å³

c/a Ratio

2.3819

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0134

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.5805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2330

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacggdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023314

Reference Citation

The crystal structure and related material properties of CaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1023314, 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_CaMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97253200
_cell_length_b   6.29336000
_cell_length_c   11.84422500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6Cu
_chemical_formula_sum   'Ca2 Mg12 Cu2'
_cell_volume   370.65239528
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.31044600  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.81044600  1.0
  Mg  Mg2  1  0.00000000  0.74597900  0.07713200  1.0
  Mg  Mg3  1  0.00000000  0.25402100  0.07713200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.34085300  1.0
  Mg  Mg5  1  0.50000000  0.24350200  0.43617700  1.0
  Mg  Mg6  1  0.50000000  0.75649800  0.43617700  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.18284600  1.0
  Mg  Mg8  1  0.00000000  0.24597900  0.57713200  1.0
  Mg  Mg9  1  0.00000000  0.75402100  0.57713200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.84085300  1.0
  Mg  Mg11  1  0.50000000  0.74350200  0.93617700  1.0
  Mg  Mg12  1  0.50000000  0.25649800  0.93617700  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.68284600  1.0
  Cu  Cu14  1  0.50000000  0.50000000  0.13923700  1.0
  Cu  Cu15  1  0.50000000  0.00000000  0.63923700  1.0

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