Mg6CdCuO8

高熵材料 HEA

MP-ID: mp-1032362 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CdCuO8

MP-ID

mp-1032362

Elements

Sites

Density

4.5234

g/cm³

Volume

165.11

Å³

Cell a

8.6767

Cell b

4.3623

Cell c

4.3623

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
10.19	8.6767	100.0	(1,0,0)
20.36	4.3623	6.0	(0,1,0)
20.47	4.3384	24.9	(2,0,0)
22.82	3.8975	7.7	(1,1,0)
28.95	3.0846	21.3	(0,1,1)
29.03	3.0761	5.1	(2,1,0)
30.76	2.9064	35.6	(1,1,1)
30.92	2.8922	11.5	(3,0,0)
35.72	2.5139	59.0	(2,1,1)
37.30	2.4106	3.7	(3,1,0)
41.40	2.1812	98.2	(0,2,0)
41.64	2.1692	47.6	(4,0,0)
42.75	2.1153	13.3	(1,2,0)
42.86	2.1099	15.1	(3,1,1)
46.55	1.9509	1.3	(0,2,1)
46.61	1.9487	11.3	(2,2,0)
46.77	1.9423	1.2	(4,1,0)
47.79	1.9034	2.2	(1,2,1)
51.35	1.7793	2.0	(2,2,1)
51.50	1.7744	7.9	(4,1,1)
52.55	1.7415	9.6	(3,2,0)
52.75	1.7353	1.2	(5,0,0)
56.93	1.6173	2.0	(3,2,1)
59.98	1.5423	28.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.47328

eV/atom

Energy/atom

-5.87488

eV/atom

Energy above Hull

0.0916

eV/atom

Uncorrected Energy

-5.5314

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

0.5028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4342

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002630

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

0.000

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

1.6198

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0160

smaller = more stable mixing

VEC

4.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgteg aaacgthc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032362

Reference Citation

The crystal structure and related material properties of Mg6CdCuO8 were obtained from the Materials Project database (MP-ID: mp-1032362, 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_Mg6CdCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67670545
_cell_length_b   4.36230113
_cell_length_c   4.36230113
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdCuO8
_chemical_formula_sum   'Mg6 Cd1 Cu1 O8'
_cell_volume   165.11485137
_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  0.25337990  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74662010  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25337990  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.74662010  0.50000000  0.00000000  1.0
  Cd  Cd6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25067534  0.00000000  0.00000000  1.0
  O  O9  1  0.74932466  -0.00000000  -0.00000000  1.0
  O  O10  1  0.26634772  0.50000000  0.50000000  1.0
  O  O11  1  0.73365228  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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