Mg6MnCuO8

高熵材料 HEA

MP-ID: mp-1032873 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6MnCuO8

MP-ID

mp-1032873

Elements

Sites

Density

4.1346

g/cm³

Volume

157.56

Å³

Cell a

8.6830

Cell b

4.2598

Cell c

4.2598

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	8.6830	45.3	(1,0,0)
20.46	4.3415	11.4	(2,0,0)
29.66	3.0121	9.1	(0,1,1)
30.90	2.8943	5.5	(3,0,0)
31.44	2.8458	15.2	(1,1,1)
36.30	2.4748	41.8	(2,1,1)
41.60	2.1708	53.0	(4,0,0)
42.44	2.1299	100.0	(0,2,0)
43.36	2.0870	6.6	(3,1,1)
43.76	2.0686	5.4	(1,2,0)
47.55	1.9122	4.6	(2,2,0)
51.92	1.7611	3.4	(4,1,1)
53.41	1.7155	4.1	(3,2,0)
60.94	1.5203	58.5	(4,2,0)
61.58	1.5061	28.3	(0,2,2)
61.65	1.5045	1.8	(5,1,1)
62.60	1.4839	1.7	(1,2,2)
65.61	1.4229	1.6	(2,2,2)
69.82	1.3471	1.3	(0,3,1)
70.48	1.3360	1.6	(3,2,2)
70.78	1.3312	2.4	(1,3,1)
72.46	1.3044	7.1	(6,1,1)
73.63	1.2866	13.5	(2,3,1)
77.07	1.2374	26.3	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.61258

eV/atom

Energy/atom

-6.52682

eV/atom

Energy above Hull

0.0511

eV/atom

Uncorrected Energy

-6.0791

eV/atom

Volume/atom

9.85

Å³

c/a Ratio

0.4906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1778

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032860

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

19.5235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0229

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtxx aaacgucf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032873

Reference Citation

The crystal structure and related material properties of Mg6MnCuO8 were obtained from the Materials Project database (MP-ID: mp-1032873, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg6MnCuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68298876
_cell_length_b   4.25980910
_cell_length_c   4.25980910
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MnCuO8
_chemical_formula_sum   'Mg6 Mn1 Cu1 O8'
_cell_volume   157.56128453
_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  0.25226974  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74773026  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25226974  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74773026  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25507413  0.00000000  0.00000000  1.0
  O  O9  1  0.74492587  0.00000000  0.00000000  1.0
  O  O10  1  0.25679019  0.50000000  0.50000000  1.0
  O  O11  1  0.74320981  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

Get direct link