MgMn4O8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1003484 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgMn4O8

MP-ID

mp-1003484

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

62.40

β Angle

89.56

γ Angle

71.90

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)
17.96	4.9398	1.2	(0,1,1)
18.34	4.8378	3.2	(0,1,0)
26.73	3.3356	3.0	(1,0,1)
27.96	3.1914	1.8	(1,-1,-1)
34.32	2.6133	13.5	(0,0,2)
35.20	2.5497	9.2	(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	10.1	(0,2,2)
37.17	2.4189	3.9	(0,2,0)
37.27	2.4124	4.0	(1,2,2)
41.60	2.1708	24.7	(1,0,2)
42.22	2.1404	22.8	(2,2,0)
44.14	2.0517	20.4	(1,-2,-2)
46.25	1.9629	2.1	(2,0,-2)
46.42	1.9563	2.4	(2,2,2)
47.19	1.9262	2.7	(1,-2,0)
55.06	1.6678	4.2	(2,0,2)
55.24	1.6628	1.1	(3,2,1)
55.46	1.6568	5.0	(3,2,0)
57.12	1.6124	1.1	(2,-2,-1)
57.78	1.5957	3.9	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-2.06814

eV/atom

Energy/atom

-8.05755

eV/atom

Energy above Hull

0.0397

eV/atom

Uncorrected Energy

-7.1216

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

13.9981

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.091710

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 (1)

aaadxgki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1003484

Reference Citation

The crystal structure and related material properties of MgMn4O8 were obtained from the Materials Project database (MP-ID: mp-1003484, 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   5.27966830
_cell_length_b   5.81958106
_cell_length_c   5.97625402
_cell_angle_alpha   62.40228677
_cell_angle_beta   89.56145398
_cell_angle_gamma   71.90099791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn4O8
_chemical_formula_sum   'Mg1 Mn4 O8'
_cell_volume   152.64202791
_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  0.50000700  0.49997900  0.25001400  1.0
  Mn  Mn1  1  0.04194900  0.98424800  0.50720500  1.0
  Mn  Mn2  1  0.99781000  0.50152400  0.99627000  1.0
  Mn  Mn3  1  0.95798900  0.01583900  0.99279500  1.0
  Mn  Mn4  1  0.00217400  0.49844800  0.50370900  1.0
  O  O5  1  0.21895900  0.73091700  0.38489300  1.0
  O  O6  1  0.20442800  0.74355800  0.91499300  1.0
  O  O7  1  0.18076400  0.26660300  0.85711600  1.0
  O  O8  1  0.21574100  0.28083100  0.34699600  1.0
  O  O9  1  0.81925000  0.73340900  0.64288400  1.0
  O  O10  1  0.78426100  0.71916800  0.15300900  1.0
  O  O11  1  0.78106800  0.26905400  0.11509900  1.0
  O  O12  1  0.79561100  0.25640700  0.58501700  1.0

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