MgFe2(CuO4)2

高熵材料 HEA

MP-ID: mp-1041416 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MgFe2(CuO4)2

MP-ID

mp-1041416

Elements

Sites

Density

4.0806

g/cm³

Volume

636.58

Å³

Cell a

6.4158

Cell b

8.2889

Cell c

11.9827

α Angle

90.00

β Angle

92.60

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
13.82	6.4092	4.6	(1,0,0)
17.49	5.0703	21.4	(1,1,0)
18.28	4.8524	1.1	(0,1,2)
18.76	4.7302	1.7	(1,1,-1)
19.83	4.4770	21.9	(1,0,-2)
20.76	4.2785	16.9	(1,0,2)
21.44	4.1444	21.5	(0,2,0)
22.57	3.9391	24.7	(1,1,-2)
23.40	3.8019	8.4	(1,1,2)
24.76	3.5952	23.6	(0,1,3)
25.60	3.4802	1.4	(1,2,0)
26.15	3.4073	11.4	(0,2,2)
26.49	3.3642	45.1	(1,2,-1)
26.85	3.3200	16.6	(1,2,1)
27.95	3.1918	6.1	(1,1,-3)
28.97	3.0822	15.1	(1,1,3)
29.37	3.0413	28.5	(1,2,-2)
29.86	2.9926	100.0	(0,0,4)
29.89	2.9890	6.1	(2,1,0)
30.02	2.9768	5.8	(1,2,2)
30.52	2.9293	37.0	(2,1,-1)
31.05	2.8801	1.5	(2,0,-2)
31.11	2.8744	4.4	(0,2,3)
31.15	2.8715	68.9	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.27727

eV/atom

Energy/atom

-6.38132

eV/atom

Energy above Hull

0.1840

eV/atom

Uncorrected Energy

-5.6115

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.8677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0073

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.050280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

5.5756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8319

smaller = more stable mixing

VEC

5.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedjjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041416

Reference Citation

The crystal structure and related material properties of MgFe2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-1041416, 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…

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Raw CIF Data

# generated using pymatgen
data_MgFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41581767
_cell_length_b   8.28886600
_cell_length_c   11.98266643
_cell_angle_alpha   90.00000000
_cell_angle_beta   92.60313859
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2(CuO4)2
_chemical_formula_sum   'Mg4 Fe8 Cu8 O32'
_cell_volume   636.57886362
_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  0.11500400  0.15778300  0.04714400  1.0
  Mg  Mg1  1  0.88499600  0.84221700  0.95285600  1.0
  Mg  Mg2  1  0.88499600  0.65778300  0.45285600  1.0
  Mg  Mg3  1  0.11500400  0.34221700  0.54714400  1.0
  Fe  Fe4  1  0.09689900  0.45967800  0.83773300  1.0
  Fe  Fe5  1  0.09689900  0.04032200  0.33773300  1.0
  Fe  Fe6  1  0.61206700  0.09319800  0.13219300  1.0
  Fe  Fe7  1  0.90310100  0.95967800  0.66226700  1.0
  Fe  Fe8  1  0.38793300  0.90680200  0.86780700  1.0
  Fe  Fe9  1  0.38793300  0.59319800  0.36780700  1.0
  Fe  Fe10  1  0.61206700  0.40680300  0.63219300  1.0
  Fe  Fe11  1  0.90310100  0.54032200  0.16226700  1.0
  Cu  Cu12  1  0.75445600  0.19104800  0.88047300  1.0
  Cu  Cu13  1  0.37575300  0.05873700  0.62968600  1.0
  Cu  Cu14  1  0.62424700  0.94126300  0.37031400  1.0
  Cu  Cu15  1  0.24554400  0.80895200  0.11952700  1.0
  Cu  Cu16  1  0.75445600  0.30895200  0.38047300  1.0
  Cu  Cu17  1  0.37575300  0.44126300  0.12968600  1.0
  Cu  Cu18  1  0.24554400  0.69104800  0.61952700  1.0
  Cu  Cu19  1  0.62424700  0.55873700  0.87031400  1.0
  O  O20  1  0.02714600  0.23903000  0.39618100  1.0
  O  O21  1  0.64812100  0.01382100  0.60113300  1.0
  O  O22  1  0.19068700  0.57587000  0.48146700  1.0
  O  O23  1  0.80931300  0.07587000  0.01853300  1.0
  O  O24  1  0.02714600  0.26097000  0.89618100  1.0
  O  O25  1  0.97285400  0.76097000  0.60381900  1.0
  O  O26  1  0.09617100  0.11195500  0.61816500  1.0
  O  O27  1  0.50727400  0.88540800  0.14365200  1.0
  O  O28  1  0.50727400  0.61459200  0.64365200  1.0
  O  O29  1  0.31012100  0.87259100  0.71179400  1.0
  O  O30  1  0.68987900  0.37259100  0.78820600  1.0
  O  O31  1  0.49272600  0.11459200  0.85634800  1.0
  O  O32  1  0.90382900  0.88804500  0.38183500  1.0
  O  O33  1  0.87012100  0.52143100  0.30731800  1.0
  O  O34  1  0.41166400  0.26383600  0.57755000  1.0
  O  O35  1  0.41166400  0.23616400  0.07755000  1.0
  O  O36  1  0.12987900  0.02143100  0.19268200  1.0
  O  O37  1  0.49272600  0.38540800  0.35634800  1.0
  O  O38  1  0.12987900  0.47856900  0.69268200  1.0
  O  O39  1  0.80931300  0.42413000  0.51853300  1.0
  O  O40  1  0.64812100  0.48617900  0.10113300  1.0
  O  O41  1  0.68987900  0.12740900  0.28820600  1.0
  O  O42  1  0.97285400  0.73903000  0.10381900  1.0
  O  O43  1  0.09617100  0.38804500  0.11816500  1.0
  O  O44  1  0.19068700  0.92413000  0.98146700  1.0
  O  O45  1  0.58833600  0.76383600  0.92245000  1.0
  O  O46  1  0.35187900  0.98617900  0.39886700  1.0
  O  O47  1  0.35187900  0.51382100  0.89886700  1.0
  O  O48  1  0.90382900  0.61195500  0.88183500  1.0
  O  O49  1  0.58833600  0.73616400  0.42245000  1.0
  O  O50  1  0.31012100  0.62740900  0.21179400  1.0
  O  O51  1  0.87012100  0.97856900  0.80731800  1.0

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