Basic Information
Formula
Mg2Mn9O13
MP-ID
mp-1045866
Elements
3
Sites
24
Density
4.7027
g/cm³
Volume
265.19
ų
Cell a
3.0387
Å
Cell b
5.3310
Å
Cell c
17.1474
Å
α Angle
97.89
°
β Angle
90.28
°
γ Angle
105.26
°
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 |
|---|---|---|---|
| 5.21 | 16.9692 | 3.5 | (0,0,1) |
| 10.43 | 8.4846 | 95.5 | (0,0,2) |
| 15.67 | 5.6564 | 4.1 | (0,0,3) |
| 17.42 | 5.0896 | 8.5 | (0,1,0) |
| 19.00 | 4.6706 | 5.9 | (0,1,-2) |
| 20.94 | 4.2423 | 3.6 | (0,0,4) |
| 21.61 | 4.1117 | 1.6 | (0,1,2) |
| 26.26 | 3.3939 | 1.5 | (0,0,5) |
| 29.28 | 3.0503 | 17.4 | (0,1,4) |
| 29.46 | 3.0319 | 14.6 | (0,1,-5) |
| 30.52 | 2.9288 | 3.7 | (1,0,0) |
| 30.76 | 2.9072 | 4.8 | (1,0,-1) |
| 30.90 | 2.8936 | 3.8 | (1,-1,0) |
| 31.15 | 2.8712 | 5.6 | (1,-1,1) |
| 31.21 | 2.8656 | 7.4 | (1,0,1) |
| 31.57 | 2.8341 | 8.6 | (1,-1,-1) |
| 31.89 | 2.8060 | 13.7 | (1,0,-2) |
| 32.29 | 2.7721 | 13.8 | (1,-1,2) |
| 32.77 | 2.7325 | 17.7 | (1,0,2) |
| 33.10 | 2.7065 | 18.2 | (1,-1,-2) |
| 33.78 | 2.6532 | 100.0 | (0,1,5) |
| 33.85 | 2.6478 | 9.5 | (1,0,-3) |
| 33.98 | 2.6384 | 95.8 | (0,1,-6) |
| 34.25 | 2.6181 | 10.0 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-2.10298
eV/atom
Energy/atom
-8.35476
eV/atom
Energy above Hull
0.1076
eV/atom
Uncorrected Energy
-7.3571
eV/atom
Volume/atom
11.05
ų
c/a Ratio
5.6430
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
41.0152
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.154660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.542
Element Family
Metalloid-Nonmetal
Solute Fraction
0.458
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9070
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5407
J/mol·K
Ω Parameter
3.3995
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9655
smaller = more stable mixing
VEC
4.958
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8256
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045866
Reference Citation
The crystal structure and related material properties of Mg2Mn9O13 were obtained from the Materials Project database (MP-ID: mp-1045866, 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_Mg2Mn9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03871200
_cell_length_b 5.33097892
_cell_length_c 17.14738755
_cell_angle_alpha 97.89282879
_cell_angle_beta 90.28278470
_cell_angle_gamma 105.26277951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn9O13
_chemical_formula_sum 'Mg2 Mn9 O13'
_cell_volume 265.19421166
_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 0.22519800 0.43422500 0.22763500 1.0
Mg Mg1 1 0.77480200 0.56577500 0.77236500 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.64709400 0.29332500 0.04102400 1.0
Mn Mn4 1 0.35290600 0.70667500 0.95897600 1.0
Mn Mn5 1 0.75139600 0.49801600 0.41554800 1.0
Mn Mn6 1 0.24860400 0.50198400 0.58445200 1.0
Mn Mn7 1 0.94037400 0.87381500 0.12827800 1.0
Mn Mn8 1 0.05962600 0.12618500 0.87172200 1.0
Mn Mn9 1 0.99549400 0.98354300 0.32673300 1.0
Mn Mn10 1 0.00450600 0.01645700 0.67326700 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.85283300 0.70584100 0.22827800 1.0
O O13 1 0.14716700 0.29415900 0.77172200 1.0
O O14 1 0.29957800 0.59307100 0.06650200 1.0
O O15 1 0.70042200 0.40692900 0.93349800 1.0
O O16 1 0.59071500 0.18179100 0.14458300 1.0
O O17 1 0.40928500 0.81820900 0.85541700 1.0
O O18 1 0.63106300 0.26067200 0.30752600 1.0
O O19 1 0.36893700 0.73932800 0.69247400 1.0
O O20 1 0.39255500 0.78634600 0.39326200 1.0
O O21 1 0.60744500 0.21365400 0.60673800 1.0
O O22 1 0.13500000 0.25562000 0.46479200 1.0
O O23 1 0.86500000 0.74438000 0.53520800 1.0
