Basic Information
Formula
KMn4O8
MP-ID
mp-1003316
Elements
3
Sites
13
Density
4.6111
g/cm³
Volume
139.31
ų
Cell a
7.0649
Å
Cell b
7.0649
Å
Cell c
7.0649
Å
α Angle
92.44
°
β Angle
92.44
°
γ Angle
156.19
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.81 | 6.9129 | 44.5 | (1,-1,0) |
| 12.81 | 6.9129 | 44.5 | (0,0,1) |
| 18.15 | 4.8882 | 56.1 | (1,-1,-1) |
| 18.15 | 4.8881 | 56.1 | (1,-1,1) |
| 25.78 | 3.4565 | 17.3 | (2,-2,0) |
| 25.78 | 3.4564 | 17.3 | (0,0,2) |
| 28.88 | 3.0916 | 100.0 | (2,-2,-1) |
| 28.88 | 3.0915 | 42.6 | (1,-1,-2) |
| 28.88 | 3.0915 | 42.6 | (2,-2,1) |
| 28.88 | 3.0915 | 100.0 | (1,-1,2) |
| 32.04 | 2.7936 | 2.7 | (0,1,0) |
| 32.04 | 2.7936 | 2.7 | (1,0,0) |
| 32.04 | 2.7936 | 2.7 | (1,0,-1) |
| 32.04 | 2.7936 | 2.7 | (0,1,-1) |
| 36.77 | 2.4441 | 21.1 | (2,-2,-2) |
| 36.77 | 2.4441 | 21.1 | (2,-2,2) |
| 37.07 | 2.4255 | 31.4 | (1,-2,0) |
| 37.07 | 2.4255 | 20.4 | (0,1,1) |
| 37.07 | 2.4255 | 31.4 | (2,-1,-1) |
| 37.07 | 2.4255 | 20.4 | (2,-1,0) |
| 37.07 | 2.4255 | 51.8 | (1,0,1) |
| 37.07 | 2.4255 | 20.4 | (1,0,-2) |
| 37.07 | 2.4255 | 31.4 | (0,1,-2) |
| 39.09 | 2.3043 | 7.5 | (3,-3,0) |
Energy Properties
Formation Energy/atom
-1.93567
eV/atom
Energy/atom
-7.88668
eV/atom
Energy above Hull
0.0078
eV/atom
Uncorrected Energy
-10.7862
eV/atom
Volume/atom
10.72
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.093320
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
B
Score
0.589
Family
O-rich Multi-Component
Matrix Element
O · 0.615
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1003316
Reference Citation
The crystal structure and related material properties of KMn4O8 were obtained from the Materials Project database (MP-ID: mp-1003316, 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_KMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06489525
_cell_length_b 7.06489685
_cell_length_c 7.06485700
_cell_angle_alpha 92.43927084
_cell_angle_beta 92.43987567
_cell_angle_gamma 156.18696988
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn4O8
_chemical_formula_sum 'K1 Mn4 O8'
_cell_volume 139.31107612
_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
K K0 1 0.50000226 0.50000025 0.00000225 1.0
Mn Mn1 1 0.34926712 0.83349489 0.18276287 1.0
Mn Mn2 1 0.83349189 0.65073155 0.48422243 1.0
Mn Mn3 1 0.16651114 0.34926649 0.51577901 1.0
Mn Mn4 1 0.65072569 0.16650670 0.81723242 1.0
O O5 1 0.16542858 0.54265267 0.70808117 1.0
O O6 1 0.54264288 0.83457186 0.37721564 1.0
O O7 1 0.45735737 0.16542566 0.62278274 1.0
O O8 1 0.83456975 0.45735674 0.29192717 1.0
O O9 1 0.84682377 0.20116784 0.04799237 1.0
O O10 1 0.20116879 0.15316910 0.35433664 1.0
O O11 1 0.15317437 0.79882831 0.95200041 1.0
O O12 1 0.79883538 0.84682698 0.64566388 1.0
