MgMn2(CuO4)2

High-Entropy Materials HEA

MP-ID: mp-1041410 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MgMn2(CuO4)2

MP-ID

mp-1041410

Elements

Sites

Density

4.0849

g/cm³

Volume

632.96

Å³

Cell a

6.4244

Cell b

8.2799

Cell c

11.8993

α Angle

90.00

β Angle

90.17

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
13.78	6.4243	3.6	(1,0,0)
14.89	5.9496	2.5	(0,0,2)
17.47	5.0757	19.8	(1,1,0)
18.99	4.6726	1.2	(1,1,-1)
19.02	4.6649	1.2	(1,1,1)
20.31	4.3715	17.6	(1,0,-2)
20.37	4.3589	9.3	(1,0,2)
21.46	4.1400	30.4	(0,2,0)
23.01	3.8658	36.4	(1,1,-2)
23.06	3.8571	5.3	(1,1,2)
24.89	3.5771	14.7	(0,1,3)
25.60	3.4800	3.1	(1,2,0)
26.22	3.3982	6.4	(0,2,2)
26.68	3.3415	42.0	(1,2,-1)
26.70	3.3387	17.6	(1,2,1)
28.53	3.1288	5.7	(1,1,-3)
28.59	3.1219	10.3	(1,1,3)
29.72	3.0059	24.0	(1,2,-2)
29.76	3.0018	6.2	(1,2,2)
29.83	2.9947	4.7	(2,1,0)
30.04	2.9748	100.0	(0,0,4)
30.77	2.9060	36.2	(2,1,-1)
30.81	2.9023	79.3	(2,1,1)
31.23	2.8641	2.2	(0,2,3)

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Energy Properties

Formation Energy/atom

-1.44615

eV/atom

Energy/atom

-6.65666

eV/atom

Energy above Hull

0.2148

eV/atom

Uncorrected Energy

-5.9773

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

1.8522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.3569

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

10.3054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.706%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8861

smaller = more stable mixing

VEC

5.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegfql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041410

Reference Citation

The crystal structure and related material properties of MgMn2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-1041410, 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_MgMn2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42437163
_cell_length_b   8.27989700
_cell_length_c   11.89926957
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.16562257
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn2(CuO4)2
_chemical_formula_sum   'Mg4 Mn8 Cu8 O32'
_cell_volume   632.95681230
_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  0.11316600  0.16513300  0.04871300  1.0
  Mg  Mg1  1  0.88683400  0.83486700  0.95128700  1.0
  Mg  Mg2  1  0.88683400  0.66513300  0.45128700  1.0
  Mg  Mg3  1  0.11316600  0.33486700  0.54871300  1.0
  Mn  Mn4  1  0.09897800  0.46213600  0.84482600  1.0
  Mn  Mn5  1  0.09897800  0.03786400  0.34482600  1.0
  Mn  Mn6  1  0.61246200  0.09011300  0.13150100  1.0
  Mn  Mn7  1  0.90102200  0.96213600  0.65517400  1.0
  Mn  Mn8  1  0.38753800  0.90988700  0.86849900  1.0
  Mn  Mn9  1  0.38753800  0.59011300  0.36849900  1.0
  Mn  Mn10  1  0.61246200  0.40988700  0.63150100  1.0
  Mn  Mn11  1  0.90102200  0.53786400  0.15517400  1.0
  Cu  Cu12  1  0.76446900  0.17567400  0.86455200  1.0
  Cu  Cu13  1  0.38668600  0.05634700  0.63365000  1.0
  Cu  Cu14  1  0.61331400  0.94365300  0.36635000  1.0
  Cu  Cu15  1  0.23553100  0.82432600  0.13544800  1.0
  Cu  Cu16  1  0.76446900  0.32432600  0.36455200  1.0
  Cu  Cu17  1  0.38668600  0.44365300  0.13365000  1.0
  Cu  Cu18  1  0.23553100  0.67567400  0.63544800  1.0
  Cu  Cu19  1  0.61331400  0.55634700  0.86635000  1.0
  O  O20  1  0.03375100  0.22933800  0.39399700  1.0
  O  O21  1  0.67063700  0.01322000  0.59320300  1.0
  O  O22  1  0.18860300  0.57407900  0.47016100  1.0
  O  O23  1  0.81139700  0.07407900  0.02983900  1.0
  O  O24  1  0.03375100  0.27066200  0.89399700  1.0
  O  O25  1  0.96624900  0.77066200  0.60600300  1.0
  O  O26  1  0.08747600  0.10380900  0.61691800  1.0
  O  O27  1  0.51301800  0.89885400  0.14003000  1.0
  O  O28  1  0.51301800  0.60114600  0.64003000  1.0
  O  O29  1  0.31971000  0.86911800  0.72896600  1.0
  O  O30  1  0.68029000  0.36911800  0.77103400  1.0
  O  O31  1  0.48698200  0.10114600  0.85997000  1.0
  O  O32  1  0.91252400  0.89619100  0.38308200  1.0
  O  O33  1  0.87720900  0.53493200  0.29876800  1.0
  O  O34  1  0.41875100  0.28159500  0.58551900  1.0
  O  O35  1  0.41875100  0.21840500  0.08551900  1.0
  O  O36  1  0.12279100  0.03493200  0.20123200  1.0
  O  O37  1  0.48698200  0.39885400  0.35997000  1.0
  O  O38  1  0.12279100  0.46506800  0.70123200  1.0
  O  O39  1  0.81139700  0.42592200  0.52983900  1.0
  O  O40  1  0.67063700  0.48678000  0.09320300  1.0
  O  O41  1  0.68029000  0.13088200  0.27103400  1.0
  O  O42  1  0.96624900  0.72933800  0.10600300  1.0
  O  O43  1  0.08747600  0.39619100  0.11691800  1.0
  O  O44  1  0.18860300  0.92592100  0.97016100  1.0
  O  O45  1  0.58124900  0.78159500  0.91448100  1.0
  O  O46  1  0.32936300  0.98678000  0.40679700  1.0
  O  O47  1  0.32936300  0.51322000  0.90679700  1.0
  O  O48  1  0.91252400  0.60380900  0.88308200  1.0
  O  O49  1  0.58124900  0.71840500  0.41448100  1.0
  O  O50  1  0.31971000  0.63088200  0.22896600  1.0
  O  O51  1  0.87720900  0.96506800  0.79876800  1.0

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