Basic Information
Formula
CsInBr3
MP-ID
mp-998323
Elements
3
Sites
5
Density
4.2044
g/cm³
Volume
192.51
ų
Cell a
5.7740
Å
Cell b
5.7740
Å
Cell c
5.7744
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.34 | 5.7744 | 5.6 | (0,0,1) |
| 15.35 | 5.7740 | 11.1 | (1,0,0) |
| 21.77 | 4.0830 | 53.6 | (1,0,1) |
| 21.77 | 4.0828 | 26.8 | (1,1,0) |
| 26.74 | 3.3337 | 81.6 | (1,1,1) |
| 30.97 | 2.8872 | 49.9 | (0,0,2) |
| 30.98 | 2.8870 | 100.0 | (2,0,0) |
| 34.74 | 2.5824 | 3.1 | (1,0,2) |
| 34.74 | 2.5823 | 3.0 | (2,0,1) |
| 34.74 | 2.5822 | 2.9 | (2,1,0) |
| 38.18 | 2.3573 | 12.5 | (1,1,2) |
| 38.18 | 2.3573 | 25.1 | (2,1,1) |
| 44.37 | 2.0415 | 72.4 | (2,0,2) |
| 44.38 | 2.0414 | 36.3 | (2,2,0) |
| 47.22 | 1.9247 | 2.5 | (2,1,2) |
| 47.22 | 1.9247 | 1.2 | (2,2,1) |
| 49.95 | 1.8260 | 5.7 | (1,0,3) |
| 49.95 | 1.8259 | 5.7 | (3,0,1) |
| 49.95 | 1.8259 | 5.7 | (3,1,0) |
| 52.56 | 1.7410 | 12.0 | (1,1,3) |
| 52.57 | 1.7409 | 24.1 | (3,1,1) |
| 55.10 | 1.6669 | 37.7 | (2,2,2) |
| 59.94 | 1.5432 | 6.5 | (2,1,3) |
| 59.94 | 1.5432 | 6.6 | (3,1,2) |
Energy Properties
Formation Energy/atom
-1.52728
eV/atom
Energy/atom
-3.24288
eV/atom
Energy above Hull
0.0190
eV/atom
Uncorrected Energy
-2.9225
eV/atom
Volume/atom
38.50
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.522
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998323
Reference Citation
The crystal structure and related material properties of CsInBr3 were obtained from the Materials Project database (MP-ID: mp-998323, 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_CsInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77400900
_cell_length_b 5.77400900
_cell_length_c 5.77440900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInBr3
_chemical_formula_sum 'Cs1 In1 Br3'
_cell_volume 192.51406065
_cell_formula_units_Z 1
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 0.50000000 0.50000000 0.00573000 1.0
In In1 1 0.00000000 0.00000000 0.51460200 1.0
Br Br2 1 0.00000000 0.50000000 0.51366400 1.0
Br Br3 1 0.00000000 0.00000000 0.01403100 1.0
Br Br4 1 0.50000000 0.00000000 0.51366400 1.0
