CsK3
Traditional Materials TRAMP-ID: mp-1185558 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CsK3
MP-ID
mp-1185558
Elements
2
Sites
8
Density
1.1765
g/cm³
Volume
706.30
ų
Cell a
9.9703
Å
Cell b
9.9703
Å
Cell c
8.2043
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 |
|---|---|---|---|
| 10.24 | 8.6346 | 4.5 | (0,1,-1,0) |
| 10.24 | 8.6346 | 4.5 | (1,-1,0,0) |
| 10.24 | 8.6345 | 4.5 | (1,0,-1,0) |
| 14.90 | 5.9476 | 35.0 | (1,-1,0,1) |
| 14.90 | 5.9476 | 17.5 | (1,0,-1,1) |
| 17.79 | 4.9852 | 7.3 | (1,-2,1,0) |
| 17.79 | 4.9852 | 14.7 | (2,-1,-1,0) |
| 20.57 | 4.3173 | 22.6 | (2,-2,0,0) |
| 20.57 | 4.3173 | 11.3 | (2,0,-2,0) |
| 21.66 | 4.1021 | 40.1 | (0,0,0,2) |
| 23.28 | 3.8206 | 100.0 | (2,-2,0,1) |
| 23.28 | 3.8206 | 50.0 | (2,0,-2,1) |
| 24.02 | 3.7052 | 4.2 | (1,0,-1,2) |
| 27.33 | 3.2636 | 2.0 | (2,-3,1,0) |
| 27.33 | 3.2636 | 2.0 | (3,-2,-1,0) |
| 27.33 | 3.2636 | 2.0 | (3,-1,-2,0) |
| 28.17 | 3.1676 | 4.9 | (1,-2,1,2) |
| 28.17 | 3.1676 | 9.9 | (2,-1,-1,2) |
| 29.46 | 3.0324 | 5.6 | (2,-3,1,1) |
| 29.46 | 3.0324 | 5.6 | (3,-2,-1,1) |
| 29.46 | 3.0324 | 5.6 | (3,-1,-2,1) |
| 30.05 | 2.9738 | 17.1 | (2,-2,0,2) |
| 30.05 | 2.9738 | 8.5 | (2,0,-2,2) |
| 31.07 | 2.8782 | 3.8 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
0.01435
eV/atom
Energy/atom
-10.77646
eV/atom
Energy above Hull
0.0144
eV/atom
Uncorrected Energy
-10.7765
eV/atom
Volume/atom
88.29
ų
c/a Ratio
0.8229
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3708
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Binary Alloy
Matrix Element
K · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185558
Reference Citation
The crystal structure and related material properties of CsK3 were obtained from the Materials Project database (MP-ID: mp-1185558, 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_CsK3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97031655
_cell_length_b 9.97032766
_cell_length_c 8.20424923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00003315
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK3
_chemical_formula_sum 'Cs2 K6'
_cell_volume 706.29756616
_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
Cs Cs0 1 0.33333300 0.66666700 0.75000000 1.0
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1.0
K K2 1 0.16087168 0.32174536 0.25000000 1.0
K K3 1 0.67825464 0.83912832 0.25000000 1.0
K K4 1 0.16087168 0.83912832 0.25000000 1.0
K K5 1 0.83912832 0.67825464 0.75000000 1.0
K K6 1 0.32174536 0.16087168 0.75000000 1.0
K K7 1 0.83912832 0.16087168 0.75000000 1.0
