MgCuO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045981 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgCuO2

MP-ID

mp-1045981

Elements

Sites

Density

4.2560

g/cm³

Volume

187.05

Å³

Cell a

2.8600

Cell b

8.0737

Cell c

8.3258

α Angle

89.48

β Angle

98.99

γ Angle

99.87

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.76	8.2221	5.8	(0,0,1)
11.13	7.9529	63.4	(0,1,0)
15.36	5.7692	3.8	(0,1,-1)
15.64	5.6649	3.0	(0,1,1)
21.62	4.1110	9.8	(0,0,2)
22.36	3.9764	13.8	(0,2,0)
24.19	3.6795	11.8	(0,1,-2)
24.56	3.6251	5.0	(0,1,2)
24.69	3.6057	6.7	(0,2,-1)
25.05	3.5544	23.9	(0,2,1)
31.00	2.8846	100.0	(0,2,-2)
32.20	2.7800	1.2	(1,-1,0)
32.30	2.7713	1.7	(1,0,-1)
32.41	2.7628	1.7	(1,-1,-1)
32.67	2.7407	30.1	(0,0,3)
33.81	2.6510	1.2	(0,3,0)
34.82	2.5767	27.1	(0,1,3)
35.39	2.5366	2.5	(0,3,-1)
35.61	2.5209	5.9	(1,-1,1)
35.65	2.5185	24.0	(1,0,1)
35.78	2.5097	21.3	(0,3,1)
36.02	2.4934	3.3	(1,0,-2)
36.04	2.4921	12.3	(1,1,-1)
36.07	2.4902	11.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.81684

eV/atom

Energy/atom

-5.72324

eV/atom

Energy above Hull

0.1737

eV/atom

Uncorrected Energy

-5.3797

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

2.9111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.0665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9409

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachniz aaadzznc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045981

Reference Citation

The crystal structure and related material properties of MgCuO2 were obtained from the Materials Project database (MP-ID: mp-1045981, 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_MgCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86003200
_cell_length_b   8.07373105
_cell_length_c   8.32574607
_cell_angle_alpha   89.48269052
_cell_angle_beta   98.99157193
_cell_angle_gamma   99.87204803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuO2
_chemical_formula_sum   'Mg4 Cu4 O8'
_cell_volume   187.04552640
_cell_formula_units_Z   4
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  0.29630800  0.40612100  0.71676200  1.0
  Mg  Mg1  1  0.70369200  0.59387900  0.28323800  1.0
  Mg  Mg2  1  0.51640700  0.72421200  0.87124000  1.0
  Mg  Mg3  1  0.48359300  0.27578800  0.12876000  1.0
  Cu  Cu4  1  0.08049800  0.20924500  0.43170500  1.0
  Cu  Cu5  1  0.68914800  0.07817300  0.82268600  1.0
  Cu  Cu6  1  0.31085200  0.92182700  0.17731400  1.0
  Cu  Cu7  1  0.91950200  0.79075500  0.56829500  1.0
  O  O8  1  0.32147700  0.71473100  0.42815200  1.0
  O  O9  1  0.91660700  0.08424000  0.23086900  1.0
  O  O10  1  0.08339300  0.91576000  0.76913100  1.0
  O  O11  1  0.67852300  0.28526900  0.57184800  1.0
  O  O12  1  0.09337800  0.42833100  0.20983200  1.0
  O  O13  1  0.29354900  0.22542200  0.89233300  1.0
  O  O14  1  0.90662200  0.57166900  0.79016800  1.0
  O  O15  1  0.70645100  0.77457800  0.10766700  1.0

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