Mg6CrCuO8

高熵材料 HEA

MP-ID: mp-1032331 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CrCuO8

MP-ID

mp-1032331

Elements

Sites

Density

4.1440

g/cm³

Volume

156.02

Å³

Cell a

8.5859

Cell b

4.2629

Cell c

4.2629

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
10.30	8.5859	46.7	(1,0,0)
20.69	4.2930	10.7	(2,0,0)
29.64	3.0143	8.7	(0,1,1)
31.25	2.8620	4.0	(3,0,0)
31.45	2.8441	14.2	(1,1,1)
36.42	2.4669	40.8	(2,1,1)
37.86	2.3761	1.2	(3,1,0)
42.10	2.1465	50.8	(4,0,0)
42.41	2.1314	100.0	(0,2,0)
43.61	2.0755	6.4	(3,1,1)
43.76	2.0686	5.6	(1,2,0)
47.63	1.9091	4.3	(2,2,0)
52.32	1.7485	3.0	(4,1,1)
53.61	1.7095	3.0	(3,2,0)
61.29	1.5124	56.8	(4,2,0)
61.53	1.5072	28.2	(0,2,2)
62.22	1.4921	1.4	(5,1,1)
62.57	1.4845	1.7	(1,2,2)
65.66	1.4221	1.4	(2,2,2)
69.76	1.3480	1.2	(0,3,1)
70.41	1.3372	1.1	(5,2,0)
70.63	1.3335	1.2	(3,2,2)
70.74	1.3317	2.2	(1,3,1)
73.22	1.2927	6.9	(6,1,1)

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Energy Properties

Formation Energy/atom

-2.61528

eV/atom

Energy/atom

-6.56021

eV/atom

Energy above Hull

0.1097

eV/atom

Uncorrected Energy

-6.0918

eV/atom

Volume/atom

9.75

Å³

c/a Ratio

0.4965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024330

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

3.0616

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0174

smaller = more stable mixing

VEC

3.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.713

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtdb aaacgtfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032331

Reference Citation

The crystal structure and related material properties of Mg6CrCuO8 were obtained from the Materials Project database (MP-ID: mp-1032331, 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_Mg6CrCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58589147
_cell_length_b   4.26286912
_cell_length_c   4.26286912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrCuO8
_chemical_formula_sum   'Mg6 Cr1 Cu1 O8'
_cell_volume   156.02327600
_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  0.24921027  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.75078973  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.24921027  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.75078973  0.50000000  0.00000000  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26117553  0.00000000  0.00000000  1.0
  O  O9  1  0.73882447  0.00000000  0.00000000  1.0
  O  O10  1  0.24382188  0.50000000  0.50000000  1.0
  O  O11  1  0.75617812  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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