Basic Information
Formula
CsPdBr3
MP-ID
mp-998306
Elements
3
Sites
5
Density
5.2457
g/cm³
Volume
151.64
ų
Cell a
5.3333
Å
Cell b
5.3328
Å
Cell c
5.3316
Å
α Angle
90.02
°
β Angle
89.99
°
γ Angle
90.02
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.62 | 5.3333 | 9.6 | (1,0,0) |
| 16.62 | 5.3328 | 9.6 | (0,1,0) |
| 16.63 | 5.3316 | 9.6 | (0,0,1) |
| 23.59 | 3.7716 | 25.9 | (1,-1,0) |
| 23.59 | 3.7711 | 25.9 | (0,1,-1) |
| 23.59 | 3.7709 | 25.9 | (1,0,1) |
| 23.60 | 3.7705 | 25.8 | (1,1,0) |
| 23.60 | 3.7704 | 25.9 | (1,0,-1) |
| 23.60 | 3.7698 | 25.8 | (0,1,1) |
| 28.99 | 3.0796 | 45.4 | (1,-1,1) |
| 29.00 | 3.0787 | 45.4 | (1,1,-1) |
| 29.00 | 3.0785 | 45.4 | (1,-1,-1) |
| 29.01 | 3.0783 | 45.4 | (1,1,1) |
| 33.61 | 2.6667 | 100.0 | (2,0,0) |
| 33.61 | 2.6664 | 99.8 | (0,2,0) |
| 33.62 | 2.6658 | 99.8 | (0,0,2) |
| 37.71 | 2.3854 | 1.2 | (2,-1,0) |
| 37.71 | 2.3852 | 1.2 | (1,-2,0) |
| 37.72 | 2.3851 | 1.2 | (0,2,-1) |
| 37.72 | 2.3851 | 1.2 | (2,0,1) |
| 37.72 | 2.3848 | 1.2 | (2,0,-1) |
| 37.72 | 2.3848 | 1.2 | (0,1,-2) |
| 37.72 | 2.3848 | 1.2 | (2,1,0) |
| 37.72 | 2.3847 | 1.2 | (1,2,0) |
Energy Properties
Formation Energy/atom
-1.23568
eV/atom
Energy/atom
-3.43542
eV/atom
Energy above Hull
0.0019
eV/atom
Uncorrected Energy
-3.1150
eV/atom
Volume/atom
30.33
ų
c/a Ratio
0.9997
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
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
38.037%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8449
smaller = more stable mixing
VEC
5.200
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998306
Reference Citation
The crystal structure and related material properties of CsPdBr3 were obtained from the Materials Project database (MP-ID: mp-998306, 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_CsPdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33332003
_cell_length_b 5.33280549
_cell_length_c 5.33162401
_cell_angle_alpha 90.02072608
_cell_angle_beta 89.99146912
_cell_angle_gamma 90.01612854
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdBr3
_chemical_formula_sum 'Cs1 Pd1 Br3'
_cell_volume 151.63967748
_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 0.99925600 0.00771800 0.99904700 1.0
Pd Pd1 1 0.50085000 0.51521300 0.50458200 1.0
Br Br2 1 0.00076900 0.51174900 0.50326900 1.0
Br Br3 1 0.49815300 0.01491600 0.49871000 1.0
Br Br4 1 0.50097300 0.51041000 0.00439300 1.0
