CsRb3
Traditional Materials TRAMP-ID: mp-1183963 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CsRb3
MP-ID
mp-1183963
Elements
2
Sites
8
Density
1.5683
g/cm³
Volume
824.43
ų
Cell a
10.5188
Å
Cell b
10.5188
Å
Cell c
8.6038
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 |
|---|---|---|---|
| 14.16 | 6.2550 | 3.8 | (1,0,-1,1) |
| 16.86 | 5.2594 | 1.0 | (2,-1,-1,0) |
| 19.49 | 4.5548 | 22.4 | (2,0,-2,0) |
| 20.65 | 4.3019 | 26.1 | (0,0,0,2) |
| 22.08 | 4.0255 | 100.0 | (2,0,-2,1) |
| 28.54 | 3.1275 | 17.5 | (2,0,-2,2) |
| 34.09 | 2.6297 | 7.2 | (2,-4,2,0) |
| 34.09 | 2.6297 | 14.5 | (4,-2,-2,0) |
| 37.04 | 2.4269 | 25.9 | (2,0,-2,3) |
| 39.57 | 2.2774 | 1.2 | (4,-4,0,0) |
| 39.57 | 2.2774 | 2.4 | (4,0,-4,0) |
| 40.19 | 2.2437 | 9.1 | (2,-4,2,2) |
| 40.19 | 2.2437 | 18.1 | (4,-2,-2,2) |
| 41.00 | 2.2016 | 19.2 | (4,0,-4,1) |
| 42.01 | 2.1509 | 4.0 | (0,0,0,4) |
| 45.04 | 2.0128 | 4.9 | (4,0,-4,2) |
| 46.70 | 1.9450 | 4.4 | (2,0,-2,4) |
| 51.22 | 1.7835 | 10.0 | (4,0,-4,3) |
| 53.21 | 1.7216 | 1.5 | (6,-4,-2,0) |
| 53.21 | 1.7216 | 1.5 | (6,-2,-4,0) |
| 54.35 | 1.6881 | 5.5 | (4,-6,2,1) |
| 54.35 | 1.6881 | 11.1 | (6,-2,-4,1) |
| 55.17 | 1.6649 | 10.6 | (4,-2,-2,4) |
| 57.23 | 1.6097 | 2.4 | (2,-2,0,5) |
Energy Properties
Formation Energy/atom
0.04940
eV/atom
Energy/atom
-0.91299
eV/atom
Energy above Hull
0.0494
eV/atom
Uncorrected Energy
-16.7153
eV/atom
Volume/atom
103.05
ų
c/a Ratio
0.8179
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3435
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 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
0.608
Family
Binary Alloy
Matrix Element
Rb · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183963
Reference Citation
The crystal structure and related material properties of CsRb3 were obtained from the Materials Project database (MP-ID: mp-1183963, 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_CsRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51882499
_cell_length_b 10.51882607
_cell_length_c 8.60376230
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000760
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb3
_chemical_formula_sum 'Cs2 Rb6'
_cell_volume 824.42946553
_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
Rb Rb2 1 0.16420535 0.32840970 0.25000000 1.0
Rb Rb3 1 0.67159030 0.83579465 0.25000000 1.0
Rb Rb4 1 0.16420535 0.83579465 0.25000000 1.0
Rb Rb5 1 0.83579465 0.67159030 0.75000000 1.0
Rb Rb6 1 0.32840970 0.16420535 0.75000000 1.0
Rb Rb7 1 0.83579465 0.16420535 0.75000000 1.0
