KO2
传统材料 TRAMP-ID: mp-998916 · Space group: Pa-3 (#205)
Basic Information
Formula
KO2
MP-ID
mp-998916
Elements
2
Sites
12
Density
1.9779
g/cm³
Volume
238.76
ų
Cell a
6.2038
Å
Cell b
6.2038
Å
Cell c
6.2038
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pa-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.86 | 3.5817 | 8.5 | (1,1,1) |
| 28.78 | 3.1019 | 100.0 | (2,0,0) |
| 32.27 | 2.7744 | 3.0 | (2,1,0) |
| 35.44 | 2.5327 | 3.7 | (2,1,1) |
| 41.16 | 2.1934 | 52.4 | (2,2,0) |
| 43.78 | 2.0679 | 1.0 | (2,2,1) |
| 48.68 | 1.8705 | 17.6 | (3,1,1) |
| 51.00 | 1.7909 | 14.1 | (2,2,2) |
| 53.24 | 1.7206 | 2.8 | (3,2,0) |
| 55.42 | 1.6580 | 4.2 | (3,2,1) |
| 59.61 | 1.5509 | 3.8 | (4,0,0) |
| 61.64 | 1.5046 | 2.1 | (4,1,0) |
| 65.59 | 1.4232 | 9.4 | (3,3,1) |
| 67.52 | 1.3872 | 10.2 | (4,2,0) |
| 75.00 | 1.2663 | 7.3 | (4,2,2) |
| 76.83 | 1.2408 | 1.3 | (4,3,0) |
| 78.64 | 1.2167 | 2.1 | (4,3,1) |
| 80.44 | 1.1939 | 10.8 | (5,1,1) |
| 84.01 | 1.1520 | 1.4 | (5,2,0) |
| 89.33 | 1.0967 | 2.3 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.93508
eV/atom
Energy/atom
-4.61085
eV/atom
Energy above Hull
0.0624
eV/atom
Uncorrected Energy
-4.5035
eV/atom
Volume/atom
19.90
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
3.9999
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.016750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.581
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998916
Reference Citation
The crystal structure and related material properties of KO2 were obtained from the Materials Project database (MP-ID: mp-998916, 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_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20376100
_cell_length_b 6.20376100
_cell_length_c 6.20376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2
_chemical_formula_sum 'K4 O8'
_cell_volume 238.76198167
_cell_formula_units_Z 4
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 0.00000000 0.50000000 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
K K2 1 0.50000000 0.00000000 0.50000000 1.0
K K3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.43699300 0.06300700 0.93699300 1.0
O O5 1 0.06300700 0.93699300 0.43699300 1.0
O O6 1 0.93699300 0.43699300 0.06300700 1.0
O O7 1 0.56300700 0.56300700 0.56300700 1.0
O O8 1 0.43699300 0.43699300 0.43699300 1.0
O O9 1 0.06300700 0.56300700 0.93699300 1.0
O O10 1 0.93699300 0.06300700 0.56300700 1.0
O O11 1 0.56300700 0.93699300 0.06300700 1.0
