MgMn4O8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1003545 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgMn4O8

MP-ID

mp-1003545

Elements

Sites

Density

4.0474

g/cm³

Volume

152.64

Å³

Cell a

5.2797

Cell b

5.8196

Cell c

5.9763

α Angle

117.60

β Angle

89.56

γ Angle

108.10

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
16.96	5.2265	1.3	(0,0,1)
17.91	4.9523	100.0	(1,0,0)
18.34	4.8378	1.5	(0,1,0)
22.73	3.9126	4.5	(1,-1,1)
26.73	3.3356	3.0	(1,0,1)
29.96	2.9824	1.1	(1,1,0)
29.96	2.9821	3.7	(0,1,-2)
31.79	2.8147	1.5	(1,-2,1)
34.32	2.6133	13.5	(0,0,2)
35.20	2.5497	15.1	(1,-2,0)
36.18	2.4829	4.8	(1,0,-2)
36.28	2.4762	4.5	(2,0,0)
36.37	2.4699	11.4	(0,2,-2)
37.17	2.4189	36.0	(0,2,0)
37.27	2.4124	29.2	(1,-2,2)
40.67	2.2185	1.1	(2,-2,1)
41.60	2.1708	24.7	(1,0,2)
42.22	2.1404	3.5	(2,-2,0)
44.08	2.0544	1.4	(2,1,-1)
44.14	2.0517	4.2	(1,2,-2)
46.25	1.9629	2.1	(2,0,-2)
46.42	1.9563	6.6	(2,-2,2)
47.19	1.9262	6.9	(1,2,0)
50.03	1.8232	1.0	(0,3,-2)

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Energy Properties

Formation Energy/atom

1.94011

eV/atom

Energy/atom

-4.04929

eV/atom

Energy above Hull

4.0480

eV/atom

Uncorrected Energy

-3.1133

eV/atom

Volume/atom

11.74

Å³

c/a Ratio

1.1319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052410

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

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

3.5953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9447

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.136

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfcnx aaacfcre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1003545

Reference Citation

The crystal structure and related material properties of MgMn4O8 were obtained from the Materials Project database (MP-ID: mp-1003545, 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_MgMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27966800
_cell_length_b   5.81958142
_cell_length_c   5.97625424
_cell_angle_alpha   117.59770882
_cell_angle_beta   89.56144663
_cell_angle_gamma   108.09900793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn4O8
_chemical_formula_sum   'Mg1 Mn4 O8'
_cell_volume   152.64203904
_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  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.95805800  0.49865100  0.24280900  1.0
  Mn  Mn2  1  0.00219800  0.99405600  0.75374400  1.0
  Mn  Mn3  1  0.04194200  0.50134900  0.75719100  1.0
  Mn  Mn4  1  0.99780200  0.00594400  0.24625600  1.0
  O  O5  1  0.78104800  0.00069500  0.36512100  1.0
  O  O6  1  0.79557900  0.07353500  0.83502200  1.0
  O  O7  1  0.81924400  0.48082700  0.89289900  1.0
  O  O8  1  0.78426600  0.47481600  0.40301800  1.0
  O  O9  1  0.18075600  0.51917300  0.10710100  1.0
  O  O10  1  0.21573400  0.52518400  0.59698200  1.0
  O  O11  1  0.21895200  0.99930500  0.63487900  1.0
  O  O12  1  0.20442100  0.92646500  0.16497800  1.0

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