Basic Information
Formula
CsSeBr3
MP-ID
mp-998415
Elements
3
Sites
5
Density
4.3509
g/cm³
Volume
172.35
ų
Cell a
5.5750
Å
Cell b
5.5596
Å
Cell c
5.5605
Å
α Angle
89.91
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 15.90 | 5.5750 | 2.5 | (1,0,0) |
| 15.94 | 5.5605 | 2.6 | (0,0,1) |
| 15.94 | 5.5596 | 2.5 | (0,1,0) |
| 22.58 | 3.9370 | 30.7 | (1,0,1) |
| 22.59 | 3.9367 | 30.7 | (1,1,0) |
| 22.60 | 3.9346 | 15.3 | (0,1,1) |
| 22.63 | 3.9285 | 15.2 | (0,1,-1) |
| 27.75 | 3.2146 | 100.0 | (1,1,1) |
| 27.78 | 3.2113 | 99.6 | (1,1,-1) |
| 32.11 | 2.7875 | 80.3 | (2,0,0) |
| 32.20 | 2.7802 | 79.5 | (0,0,2) |
| 32.20 | 2.7798 | 79.6 | (0,2,0) |
| 39.62 | 2.2745 | 7.0 | (2,1,1) |
| 39.65 | 2.2734 | 6.9 | (2,1,-1) |
| 39.67 | 2.2722 | 6.9 | (1,1,2) |
| 39.67 | 2.2720 | 7.0 | (1,2,1) |
| 39.71 | 2.2698 | 6.9 | (1,1,-2) |
| 39.71 | 2.2696 | 6.9 | (1,2,-1) |
| 46.11 | 1.9685 | 57.1 | (2,0,2) |
| 46.12 | 1.9683 | 57.2 | (2,2,0) |
| 46.14 | 1.9673 | 28.5 | (0,2,2) |
| 46.22 | 1.9643 | 28.3 | (0,2,-2) |
| 51.88 | 1.7625 | 3.2 | (3,0,1) |
| 51.88 | 1.7625 | 3.2 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.11950
eV/atom
Energy/atom
-2.98245
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-2.6621
eV/atom
Volume/atom
34.47
ų
c/a Ratio
0.9974
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.278%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8421
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998415
Reference Citation
The crystal structure and related material properties of CsSeBr3 were obtained from the Materials Project database (MP-ID: mp-998415, 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_CsSeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57501800
_cell_length_b 5.55963500
_cell_length_c 5.56046365
_cell_angle_alpha 89.91136378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSeBr3
_chemical_formula_sum 'Cs1 Se1 Br3'
_cell_volume 172.34672725
_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 0.99914500 0.99515300 1.0
Se Se1 1 0.00000000 0.50309200 0.48583500 1.0
Br Br2 1 0.50000000 0.50489300 0.48629300 1.0
Br Br3 1 0.00000000 0.49968200 0.98560300 1.0
Br Br4 1 0.00000000 0.00318500 0.48711600 1.0
