CsK2
Traditional Materials TRAMP-ID: mp-30577 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CsK2
MP-ID
mp-30577
Elements
2
Sites
12
Density
1.2617
g/cm³
Volume
1,111.31
ų
Cell a
9.1124
Å
Cell b
9.1124
Å
Cell c
15.4540
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.21 | 7.8916 | 7.1 | (1,0,-1,0) |
| 11.21 | 7.8916 | 14.2 | (1,-1,0,0) |
| 11.45 | 7.7270 | 15.4 | (0,0,0,2) |
| 12.59 | 7.0283 | 5.4 | (1,0,-1,1) |
| 12.59 | 7.0282 | 10.8 | (1,-1,0,1) |
| 16.05 | 5.5211 | 7.4 | (1,0,-1,2) |
| 16.05 | 5.5211 | 14.7 | (1,-1,0,2) |
| 19.48 | 4.5562 | 32.4 | (1,1,-2,0) |
| 19.48 | 4.5562 | 32.4 | (2,-1,-1,0) |
| 19.48 | 4.5562 | 32.4 | (1,-2,1,0) |
| 20.59 | 4.3136 | 100.0 | (1,0,-1,3) |
| 20.59 | 4.3136 | 50.0 | (1,-1,0,3) |
| 22.53 | 3.9458 | 7.7 | (2,0,-2,0) |
| 22.53 | 3.9458 | 15.5 | (2,-2,0,0) |
| 22.66 | 3.9247 | 98.3 | (2,-1,-1,2) |
| 22.66 | 3.9247 | 49.2 | (1,-2,1,2) |
| 23.02 | 3.8635 | 10.1 | (0,0,0,4) |
| 23.27 | 3.8231 | 23.7 | (2,0,-2,1) |
| 23.27 | 3.8231 | 47.5 | (2,-2,0,1) |
| 25.67 | 3.4700 | 1.6 | (1,0,-1,4) |
| 25.67 | 3.4700 | 3.3 | (1,-1,0,4) |
| 28.49 | 3.1325 | 3.6 | (2,0,-2,3) |
| 28.49 | 3.1325 | 7.2 | (2,-2,0,3) |
| 29.96 | 2.9827 | 1.4 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
0.00969
eV/atom
Energy/atom
-12.37197
eV/atom
Energy above Hull
0.0097
eV/atom
Uncorrected Energy
-12.3720
eV/atom
Volume/atom
92.61
ų
c/a Ratio
1.6959
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7783
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
Binary Alloy
Matrix Element
K · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30577
Reference Citation
The crystal structure and related material properties of CsK2 were obtained from the Materials Project database (MP-ID: mp-30577, 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_CsK2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11240539
_cell_length_b 9.11239425
_cell_length_c 15.45396841
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99995681
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2
_chemical_formula_sum 'Cs4 K8'
_cell_volume 1111.31294831
_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
Cs Cs0 1 0.33333300 0.66666700 0.43864094 1.0
Cs Cs1 1 0.66666700 0.33333300 0.93864094 1.0
Cs Cs2 1 0.66666700 0.33333300 0.56135906 1.0
Cs Cs3 1 0.33333300 0.66666700 0.06135906 1.0
K K4 1 0.16819582 0.33639264 0.75000000 1.0
K K5 1 0.83180418 0.16819682 0.25000000 1.0
K K6 1 0.33639264 0.16819582 0.25000000 1.0
K K7 1 0.66360736 0.83180418 0.75000000 1.0
K K8 1 -0.00000000 -0.00000000 -0.00000000 1.0
K K9 1 -0.00000000 -0.00000000 0.50000000 1.0
K K10 1 0.83180418 0.66360736 0.25000000 1.0
K K11 1 0.16819582 0.83180318 0.75000000 1.0
