Mg6CuNiO8

高熵材料 HEA

MP-ID: mp-1032150 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CuNiO8

MP-ID

mp-1032150

Elements

Sites

Density

4.3084

g/cm³

Volume

152.65

Å³

Cell a

8.5509

Cell b

4.2252

Cell c

4.2252

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
20.78	4.2755	13.3	(2,0,0)
21.03	4.2252	25.9	(0,1,0)
29.73	3.0053	22.3	(2,1,0)
29.91	2.9876	11.0	(0,1,1)
36.70	2.4490	45.1	(2,1,1)
42.28	2.1377	51.9	(4,0,0)
42.81	2.1126	100.0	(0,2,0)
47.68	1.9075	5.7	(4,1,0)
48.04	1.8940	5.6	(2,2,0)
48.16	1.8896	5.6	(0,2,1)
52.65	1.7385	4.1	(4,1,1)
52.98	1.7283	8.2	(2,2,1)
61.73	1.5026	57.9	(4,2,0)
62.14	1.4938	28.3	(0,2,2)
65.98	1.4158	3.9	(4,2,1)
66.28	1.4102	1.9	(2,2,2)
69.62	1.3504	1.7	(6,1,0)
70.38	1.3377	1.6	(2,3,0)
70.48	1.3361	1.6	(0,3,1)
73.64	1.2863	7.4	(6,1,1)
74.39	1.2753	14.4	(2,3,1)
78.04	1.2245	26.3	(4,2,2)
81.46	1.1815	1.1	(6,2,0)
81.91	1.1761	1.0	(4,3,0)

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Energy Properties

Formation Energy/atom

-2.44981

eV/atom

Energy/atom

-6.15267

eV/atom

Energy above Hull

0.1045

eV/atom

Uncorrected Energy

-5.6504

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

0.4941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4683

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003070

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

1.8168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0072

smaller = more stable mixing

VEC

4.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgswc aaacgszx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032150

Reference Citation

The crystal structure and related material properties of Mg6CuNiO8 were obtained from the Materials Project database (MP-ID: mp-1032150, 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_Mg6CuNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55092849
_cell_length_b   4.22516175
_cell_length_c   4.22516175
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuNiO8
_chemical_formula_sum   'Mg6 Cu1 Ni1 O8'
_cell_volume   152.65110540
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25013257  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74986743  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25013257  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74986743  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25540432  0.00000000  0.00000000  1.0
  O  O9  1  0.74459568  0.00000000  0.00000000  1.0
  O  O10  1  0.24990501  0.50000000  0.50000000  1.0
  O  O11  1  0.75009499  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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