Basic Information
Formula
Mn9Zn2O13
MP-ID
mp-1045310
Elements
3
Sites
24
Density
4.9727
g/cm³
Volume
278.25
ų
Cell a
3.1502
Å
Cell b
5.1512
Å
Cell c
17.4875
Å
α Angle
97.92
°
β Angle
92.82
°
γ Angle
97.14
°
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 |
|---|---|---|---|
| 10.24 | 8.6406 | 6.0 | (0,0,2) |
| 17.54 | 5.0571 | 1.3 | (0,1,0) |
| 19.00 | 4.6701 | 2.0 | (0,1,-2) |
| 20.56 | 4.3203 | 1.7 | (0,0,4) |
| 21.61 | 4.1120 | 2.0 | (0,1,2) |
| 25.06 | 3.5532 | 1.6 | (0,1,3) |
| 25.09 | 3.5492 | 4.1 | (0,1,-4) |
| 28.62 | 3.1186 | 2.3 | (1,0,0) |
| 28.74 | 3.1059 | 2.2 | (1,0,-1) |
| 29.07 | 3.0719 | 26.6 | (0,1,4) |
| 29.10 | 3.0686 | 19.5 | (0,1,-5) |
| 31.14 | 2.8720 | 2.3 | (1,0,2) |
| 31.65 | 2.8271 | 6.9 | (1,-1,0) |
| 31.69 | 2.8235 | 2.4 | (1,0,-3) |
| 31.98 | 2.7989 | 21.3 | (1,-1,1) |
| 32.18 | 2.7812 | 27.0 | (1,-1,-1) |
| 33.14 | 2.7029 | 30.2 | (1,-1,2) |
| 33.46 | 2.6781 | 94.6 | (0,1,5) |
| 33.50 | 2.6754 | 100.0 | (0,1,-6) |
| 33.55 | 2.6713 | 19.4 | (1,-1,-2) |
| 33.59 | 2.6680 | 12.6 | (1,0,3) |
| 34.31 | 2.6138 | 17.2 | (1,0,-4) |
| 35.08 | 2.5582 | 2.2 | (1,-1,3) |
| 35.11 | 2.5556 | 41.8 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-1.93214
eV/atom
Energy/atom
-8.15302
eV/atom
Energy above Hull
0.0711
eV/atom
Uncorrected Energy
-7.1554
eV/atom
Volume/atom
11.59
ų
c/a Ratio
5.5513
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
41.0002
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.147350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.542
Element Family
N/A
Solute Fraction
0.458
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.520
Family
O-rich Multi-Component
Matrix Element
O · 0.542
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045310
Reference Citation
The crystal structure and related material properties of Mn9Zn2O13 were obtained from the Materials Project database (MP-ID: mp-1045310, 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_Mn9Zn2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15015200
_cell_length_b 5.15123037
_cell_length_c 17.48749381
_cell_angle_alpha 97.91822279
_cell_angle_beta 92.82498617
_cell_angle_gamma 97.14274428
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn9Zn2O13
_chemical_formula_sum 'Mn9 Zn2 O13'
_cell_volume 278.24799288
_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
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00598500 0.87307200 0.12885800 1.0
Mn Mn2 1 0.99401500 0.12692800 0.87114200 1.0
Mn Mn3 1 0.01951000 0.97749400 0.32512800 1.0
Mn Mn4 1 0.98049000 0.02250600 0.67487200 1.0
Mn Mn5 1 0.64864000 0.28726500 0.04002900 1.0
Mn Mn6 1 0.35136000 0.71273500 0.95997100 1.0
Mn Mn7 1 0.76567400 0.49860900 0.41725800 1.0
Mn Mn8 1 0.23432600 0.50139100 0.58274200 1.0
Zn Zn9 1 0.49732500 0.44619100 0.22780100 1.0
Zn Zn10 1 0.50267500 0.55380900 0.77219900 1.0
O O11 1 0.00000000 0.00000000 0.00000000 1.0
O O12 1 0.04497800 0.69075500 0.22817000 1.0
O O13 1 0.95502200 0.30924500 0.77183000 1.0
O O14 1 0.33808000 0.59279200 0.06435500 1.0
O O15 1 0.66192000 0.40720800 0.93564500 1.0
O O16 1 0.57596000 0.15837200 0.13978500 1.0
O O17 1 0.42404000 0.84162800 0.86021500 1.0
O O18 1 0.57803600 0.25174000 0.31938400 1.0
O O19 1 0.42196400 0.74826000 0.68061600 1.0
O O20 1 0.41109700 0.78091800 0.39595900 1.0
O O21 1 0.58890300 0.21908200 0.60404100 1.0
O O22 1 0.13026700 0.26641700 0.47079900 1.0
O O23 1 0.86973300 0.73358300 0.52920100 1.0
