Basic Information
Formula
MgMn4O8
MP-ID
mp-1003545
Elements
3
Sites
13
Density
4.0474
g/cm³
Volume
152.64
ų
Cell a
5.2797
Å
Cell b
5.8196
Å
Cell c
5.9763
Å
α Angle
117.60
°
β Angle
89.56
°
γ Angle
108.10
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.1319
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0001
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.052410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
N/A
Solute Fraction
0.385
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.410
Family
O-rich Multi-Component
Matrix Element
O · 0.615
Related Tasks
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
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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
