Cs3I
Traditional Materials TRAMP-ID: mp-1184038 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Cs3I
MP-ID
mp-1184038
Elements
2
Sites
8
Density
2.1893
g/cm³
Volume
797.34
ų
Cell a
13.4563
Å
Cell b
13.4563
Å
Cell c
5.0846
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 |
|---|---|---|---|
| 7.59 | 11.6535 | 43.2 | (1,0,-1,0) |
| 13.16 | 6.7282 | 4.8 | (2,-1,-1,0) |
| 15.21 | 5.8268 | 51.4 | (2,0,-2,0) |
| 19.04 | 4.6603 | 5.8 | (1,0,-1,1) |
| 20.16 | 4.4046 | 16.8 | (3,-1,-2,0) |
| 20.16 | 4.4046 | 8.4 | (3,-2,-1,0) |
| 22.89 | 3.8845 | 1.0 | (3,0,-3,0) |
| 23.22 | 3.8311 | 100.0 | (2,0,-2,1) |
| 26.50 | 3.3641 | 22.9 | (4,-2,-2,0) |
| 26.78 | 3.3292 | 15.0 | (3,-1,-2,1) |
| 27.60 | 3.2321 | 12.5 | (4,-1,-3,0) |
| 28.93 | 3.0868 | 37.7 | (3,0,-3,1) |
| 32.83 | 2.7277 | 12.3 | (4,-1,-3,1) |
| 33.52 | 2.6735 | 5.0 | (3,2,-5,0) |
| 33.52 | 2.6735 | 10.0 | (5,-2,-3,0) |
| 35.29 | 2.5430 | 1.1 | (4,1,-5,0) |
| 35.29 | 2.5430 | 2.2 | (5,-1,-4,0) |
| 35.30 | 2.5423 | 11.0 | (0,0,0,2) |
| 35.51 | 2.5278 | 14.9 | (4,0,-4,1) |
| 36.16 | 2.4839 | 2.3 | (1,0,-1,2) |
| 38.03 | 2.3663 | 11.3 | (5,-2,-3,1) |
| 38.63 | 2.3307 | 9.8 | (5,0,-5,0) |
| 38.64 | 2.3302 | 9.9 | (2,0,-2,2) |
| 39.63 | 2.2744 | 8.4 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
-0.71387
eV/atom
Energy/atom
-1.77586
eV/atom
Energy above Hull
0.1507
eV/atom
Uncorrected Energy
-1.6811
eV/atom
Volume/atom
99.67
ų
c/a Ratio
0.3779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0295
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 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
0.541
Family
Binary Alloy
Matrix Element
Cs · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184038
Reference Citation
The crystal structure and related material properties of Cs3I were obtained from the Materials Project database (MP-ID: mp-1184038, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cs3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.45632140
_cell_length_b 13.45632140
_cell_length_c 5.08461400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999705
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3I
_chemical_formula_sum 'Cs6 I2'
_cell_volume 797.33593306
_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 0.20445700 0.40891400 0.25000000 1.0
Cs Cs1 1 0.59108600 0.79554300 0.25000000 1.0
Cs Cs2 1 0.20445700 0.79554300 0.25000000 1.0
Cs Cs3 1 0.79554300 0.59108600 0.75000000 1.0
Cs Cs4 1 0.40891400 0.20445700 0.75000000 1.0
Cs Cs5 1 0.79554300 0.20445700 0.75000000 1.0
I I6 1 0.33333300 0.66666700 0.75000000 1.0
I I7 1 0.66666700 0.33333300 0.25000000 1.0
