Basic Information
Formula
KMn8O16
MP-ID
mp-1016153
Elements
3
Sites
50
Density
4.1419
g/cm³
Volume
589.01
ų
Cell a
9.9935
Å
Cell b
9.9935
Å
Cell c
5.8978
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.53 | 7.0665 | 87.4 | (1,1,0) |
| 15.02 | 5.8978 | 1.4 | (0,0,1) |
| 17.46 | 5.0792 | 3.5 | (1,0,1) |
| 17.75 | 4.9968 | 77.9 | (2,0,0) |
| 19.61 | 4.5280 | 2.8 | (1,1,1) |
| 23.33 | 3.8124 | 1.6 | (2,0,1) |
| 25.00 | 3.5620 | 3.3 | (2,1,1) |
| 25.21 | 3.5332 | 7.6 | (2,2,0) |
| 28.24 | 3.1602 | 100.0 | (3,1,0) |
| 31.63 | 2.8283 | 1.1 | (1,0,2) |
| 32.13 | 2.7855 | 1.4 | (3,1,1) |
| 35.95 | 2.4984 | 26.2 | (4,0,0) |
| 36.51 | 2.4614 | 89.2 | (2,1,2) |
| 38.21 | 2.3555 | 10.4 | (3,3,0) |
| 40.36 | 2.2346 | 10.9 | (4,2,0) |
| 40.87 | 2.2080 | 32.6 | (3,0,2) |
| 44.88 | 2.0196 | 4.1 | (3,2,2) |
| 46.33 | 1.9599 | 8.4 | (5,1,0) |
| 48.07 | 1.8930 | 1.0 | (5,0,1) |
| 48.63 | 1.8725 | 47.7 | (4,1,2) |
| 51.75 | 1.7666 | 2.8 | (4,4,0) |
| 53.46 | 1.7139 | 1.4 | (5,3,0) |
| 55.14 | 1.6656 | 26.5 | (6,0,0) |
| 55.54 | 1.6545 | 6.1 | (5,0,2) |
Energy Properties
Formation Energy/atom
-1.87903
eV/atom
Energy/atom
-8.02283
eV/atom
Energy above Hull
0.0206
eV/atom
Uncorrected Energy
-7.0494
eV/atom
Volume/atom
11.78
ų
c/a Ratio
0.5902
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4357
μB
Mag. Ordering
AFM
Mag. Sites
16
Magnetization/Volume
0.000740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.640
Element Family
Metalloid-Nonmetal
Solute Fraction
0.360
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4766
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.737%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9561
smaller = more stable mixing
VEC
4.840
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016153
Reference Citation
The crystal structure and related material properties of KMn8O16 were obtained from the Materials Project database (MP-ID: mp-1016153, 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_KMn8O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99349600
_cell_length_b 9.99349600
_cell_length_c 5.89779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMn8O16
_chemical_formula_sum 'K2 Mn16 O32'
_cell_volume 589.01216484
_cell_formula_units_Z 2
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 0.50000000 0.00000000 0.87351700 1.0
K K1 1 0.00000000 0.50000000 0.12648300 1.0
Mn Mn2 1 0.83281400 0.14838400 0.37507200 1.0
Mn Mn3 1 0.83475100 0.15018300 0.87500800 1.0
Mn Mn4 1 0.64838400 0.66718600 0.37507200 1.0
Mn Mn5 1 0.65018300 0.66524900 0.87500800 1.0
Mn Mn6 1 0.34981700 0.33475100 0.87500800 1.0
Mn Mn7 1 0.35161600 0.33281400 0.37507200 1.0
Mn Mn8 1 0.16524900 0.84981700 0.87500800 1.0
Mn Mn9 1 0.16718600 0.85161600 0.37507200 1.0
Mn Mn10 1 0.33475100 0.65018300 0.12499200 1.0
Mn Mn11 1 0.33281400 0.64838400 0.62492800 1.0
Mn Mn12 1 0.15018300 0.16524900 0.12499200 1.0
Mn Mn13 1 0.14838400 0.16718600 0.62492800 1.0
Mn Mn14 1 0.84981700 0.83475100 0.12499200 1.0
Mn Mn15 1 0.85161600 0.83281400 0.62492800 1.0
Mn Mn16 1 0.66524900 0.34981700 0.12499200 1.0
Mn Mn17 1 0.66718600 0.35161600 0.62492800 1.0
O O18 1 0.04293500 0.83482200 0.12602500 1.0
O O19 1 0.04360800 0.83621900 0.62500300 1.0
O O20 1 0.33482200 0.45706500 0.12602500 1.0
O O21 1 0.33621900 0.45639200 0.62500300 1.0
O O22 1 0.66517800 0.54293500 0.12602500 1.0
O O23 1 0.66378100 0.54360800 0.62500300 1.0
O O24 1 0.95706500 0.16517800 0.12602500 1.0
O O25 1 0.95639200 0.16378100 0.62500300 1.0
O O26 1 0.54293500 0.33482200 0.87397500 1.0
O O27 1 0.54360800 0.33621900 0.37499700 1.0
O O28 1 0.83482200 0.95706500 0.87397500 1.0
O O29 1 0.83621900 0.95639200 0.37499700 1.0
O O30 1 0.16378100 0.04360800 0.37499700 1.0
O O31 1 0.16517800 0.04293500 0.87397500 1.0
O O32 1 0.45639200 0.66378100 0.37499700 1.0
O O33 1 0.45706500 0.66517800 0.87397500 1.0
O O34 1 0.20354900 0.65637400 0.37256700 1.0
O O35 1 0.20334100 0.65476200 0.87792700 1.0
O O36 1 0.15476200 0.29665900 0.87792700 1.0
O O37 1 0.15637400 0.29645100 0.37256700 1.0
O O38 1 0.79665900 0.34523800 0.87792700 1.0
O O39 1 0.79645100 0.34362600 0.37256700 1.0
O O40 1 0.84362600 0.70354900 0.37256700 1.0
O O41 1 0.84523800 0.70334100 0.87792700 1.0
O O42 1 0.70334100 0.15476200 0.12207300 1.0
O O43 1 0.70354900 0.15637400 0.62743300 1.0
O O44 1 0.65476200 0.79665900 0.12207300 1.0
O O45 1 0.65637400 0.79645100 0.62743300 1.0
O O46 1 0.29665900 0.84523800 0.12207300 1.0
O O47 1 0.29645100 0.84362600 0.62743300 1.0
O O48 1 0.34523800 0.20334100 0.12207300 1.0
O O49 1 0.34362600 0.20354900 0.62743300 1.0
