Mg6CuCO8

高熵材料 HEA

MP-ID: mp-1032338 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CuCO8

MP-ID

mp-1032338

Elements

Sites

Density

3.8522

g/cm³

Volume

150.60

Å³

Cell a

8.4999

Cell b

4.2093

Cell c

4.2093

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.41	8.4999	12.4	(1,0,0)
20.90	4.2500	2.3	(2,0,0)
21.11	4.2093	16.5	(0,1,0)
23.59	3.7721	25.3	(1,1,0)
29.88	2.9907	14.5	(2,1,0)
30.02	2.9764	1.8	(0,1,1)
31.86	2.8092	2.3	(1,1,1)
36.87	2.4380	25.4	(2,1,1)
38.29	2.3505	7.8	(3,1,0)
42.54	2.1250	51.4	(4,0,0)
42.97	2.1047	100.0	(0,2,0)
44.13	2.0522	2.1	(3,1,1)
44.34	2.0430	1.4	(1,2,0)
47.96	1.8970	4.0	(4,1,0)
48.35	1.8825	3.9	(0,2,1)
49.60	1.8379	7.2	(1,2,1)
53.22	1.7212	5.8	(2,2,1)
58.56	1.5763	2.1	(5,1,0)
58.90	1.5679	4.3	(3,2,1)
62.07	1.4954	56.2	(4,2,0)
62.40	1.4882	27.8	(0,2,2)
66.34	1.4091	2.9	(4,2,1)
67.68	1.3844	1.3	(1,3,0)
70.08	1.3427	1.2	(6,1,0)

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Energy Properties

Formation Energy/atom

-2.11494

eV/atom

Energy/atom

-6.03349

eV/atom

Energy above Hull

0.5471

eV/atom

Uncorrected Energy

-5.6900

eV/atom

Volume/atom

9.41

Å³

c/a Ratio

0.4952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6836

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.4263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9977

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtdi aaacgtfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032338

Reference Citation

The crystal structure and related material properties of Mg6CuCO8 were obtained from the Materials Project database (MP-ID: mp-1032338, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg6CuCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49990441
_cell_length_b   4.20932688
_cell_length_c   4.20932688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuCO8
_chemical_formula_sum   'Mg6 Cu1 C1 O8'
_cell_volume   150.60498495
_cell_formula_units_Z   1
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  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.24430159  -0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.75569841  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.24430159  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.75569841  0.50000000  0.00000000  1.0
  Cu  Cu6  1  -0.00000000  -0.00000000  -0.00000000  1.0
  C  C7  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25016988  -0.00000000  0.00000000  1.0
  O  O9  1  0.74983012  0.00000000  -0.00000000  1.0
  O  O10  1  0.24925128  0.50000000  0.50000000  1.0
  O  O11  1  0.75074872  0.50000000  0.50000000  1.0
  O  O12  1  -0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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