Basic Information
Formula
RbPdBr3
MP-ID
mp-998174
Elements
3
Sites
5
Density
4.8345
g/cm³
Volume
148.25
ų
Cell a
5.2962
Å
Cell b
5.2922
Å
Cell c
5.2891
Å
α Angle
90.04
°
β Angle
89.98
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 16.74 | 5.2962 | 32.8 | (1,0,0) |
| 16.75 | 5.2922 | 32.7 | (0,1,0) |
| 16.76 | 5.2891 | 32.7 | (0,0,1) |
| 23.77 | 3.7439 | 16.4 | (1,-1,0) |
| 23.77 | 3.7432 | 16.4 | (1,1,0) |
| 23.77 | 3.7431 | 16.4 | (1,0,1) |
| 23.78 | 3.7425 | 16.4 | (0,1,-1) |
| 23.78 | 3.7418 | 16.4 | (1,0,-1) |
| 23.79 | 3.7397 | 16.3 | (0,1,1) |
| 29.21 | 3.0570 | 38.6 | (1,-1,1) |
| 29.22 | 3.0558 | 38.5 | (1,1,-1) |
| 29.23 | 3.0550 | 38.5 | (1,1,1) |
| 29.24 | 3.0547 | 38.5 | (1,-1,-1) |
| 33.85 | 2.6481 | 100.0 | (2,0,0) |
| 33.88 | 2.6461 | 99.7 | (0,2,0) |
| 33.90 | 2.6445 | 99.5 | (0,0,2) |
| 37.99 | 2.3684 | 4.0 | (2,-1,0) |
| 37.99 | 2.3682 | 4.1 | (2,0,1) |
| 38.00 | 2.3680 | 4.0 | (2,1,0) |
| 38.01 | 2.3676 | 4.0 | (2,0,-1) |
| 38.01 | 2.3673 | 4.0 | (1,-2,0) |
| 38.01 | 2.3672 | 4.1 | (0,2,-1) |
| 38.02 | 2.3669 | 4.0 | (1,2,0) |
| 38.03 | 2.3663 | 4.1 | (0,1,-2) |
Energy Properties
Formation Energy/atom
-1.22109
eV/atom
Energy/atom
-3.43534
eV/atom
Energy above Hull
0.0072
eV/atom
Uncorrected Energy
-3.1149
eV/atom
Volume/atom
29.65
ų
c/a Ratio
0.9987
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.529
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998174
Reference Citation
The crystal structure and related material properties of RbPdBr3 were obtained from the Materials Project database (MP-ID: mp-998174, 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_RbPdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29620136
_cell_length_b 5.29223208
_cell_length_c 5.28907687
_cell_angle_alpha 90.04296173
_cell_angle_beta 89.97922295
_cell_angle_gamma 90.01098389
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdBr3
_chemical_formula_sum 'Rb1 Pd1 Br3'
_cell_volume 148.24603630
_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
Rb Rb0 1 0.00069800 0.00101700 0.99366700 1.0
Pd Pd1 1 0.49940100 0.49589100 0.48491900 1.0
Br Br2 1 0.99937400 0.49602400 0.48729900 1.0
Br Br3 1 0.50195900 0.50104600 0.98533100 1.0
Br Br4 1 0.49856800 0.99602000 0.48878100 1.0
