Basic Information
Formula
CsPdBr3
MP-ID
mp-998307
Elements
3
Sites
5
Density
5.4050
g/cm³
Volume
147.17
ų
Cell a
5.2787
Å
Cell b
5.2798
Å
Cell c
5.2806
Å
α Angle
90.01
°
β Angle
90.02
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 16.79 | 5.2806 | 9.7 | (0,0,1) |
| 16.79 | 5.2798 | 9.6 | (0,1,0) |
| 16.80 | 5.2787 | 9.6 | (1,0,0) |
| 23.83 | 3.7341 | 26.0 | (0,1,-1) |
| 23.83 | 3.7338 | 26.0 | (1,0,-1) |
| 23.84 | 3.7332 | 26.0 | (0,1,1) |
| 23.84 | 3.7331 | 26.0 | (1,1,0) |
| 23.84 | 3.7329 | 26.0 | (1,-1,0) |
| 23.84 | 3.7327 | 25.9 | (1,0,1) |
| 29.29 | 3.0488 | 45.5 | (1,1,-1) |
| 29.30 | 3.0482 | 45.5 | (1,-1,-1) |
| 29.30 | 3.0481 | 45.5 | (1,-1,1) |
| 29.30 | 3.0478 | 45.4 | (1,1,1) |
| 33.95 | 2.6403 | 100.0 | (0,0,2) |
| 33.96 | 2.6399 | 100.0 | (0,2,0) |
| 33.97 | 2.6394 | 99.9 | (2,0,0) |
| 38.10 | 2.3617 | 1.2 | (0,1,-2) |
| 38.10 | 2.3617 | 1.2 | (1,0,-2) |
| 38.11 | 2.3615 | 1.2 | (0,2,-1) |
| 38.11 | 2.3613 | 1.2 | (0,1,2) |
| 38.11 | 2.3612 | 1.2 | (2,0,-1) |
| 38.11 | 2.3612 | 1.2 | (1,2,0) |
| 38.11 | 2.3611 | 1.2 | (1,0,2) |
| 38.12 | 2.3610 | 1.2 | (0,2,1) |
Energy Properties
Formation Energy/atom
-1.23573
eV/atom
Energy/atom
-3.43547
eV/atom
Energy above Hull
0.0018
eV/atom
Uncorrected Energy
-18.6656
eV/atom
Volume/atom
29.43
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
33.583
GPa
GVRH
17.108
GPa
Young's Modulus E
43.874
GPa
Poisson Ratio ν
0.282
Pugh Ratio K/G
1.963
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.339
Lame λ
22.178
GPa
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998307
Reference Citation
The crystal structure and related material properties of CsPdBr3 were obtained from the Materials Project database (MP-ID: mp-998307, 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 5.27874173
_cell_length_b 5.27976341
_cell_length_c 5.28056099
_cell_angle_alpha 90.01324861
_cell_angle_beta 90.01654079
_cell_angle_gamma 89.99626930
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdBr3
_chemical_formula_sum 'Cs1 Pd1 Br3'
_cell_volume 147.17190388
_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 0.99971349 0.01209724 0.00142072 1.0
Pd Pd1 1 0.50009528 0.51211222 0.50233923 1.0
Br Br2 1 0.00008225 0.51176848 0.50137834 1.0
Br Br3 1 0.49999171 0.01192508 0.50223923 1.0
Br Br4 1 0.50011926 0.51210299 0.00262148 1.0
