Basic Information
Formula
RbCuBr3
MP-ID
mp-998196
Elements
3
Sites
5
Density
4.7413
g/cm³
Volume
136.14
ų
Cell a
5.1469
Å
Cell b
5.1539
Å
Cell c
5.1324
Å
α Angle
90.01
°
β Angle
90.06
°
γ Angle
90.02
°
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 |
|---|---|---|---|
| 17.21 | 5.1539 | 15.4 | (0,1,0) |
| 17.23 | 5.1469 | 15.4 | (1,0,0) |
| 17.28 | 5.1324 | 15.3 | (0,0,1) |
| 24.44 | 3.6426 | 8.5 | (1,-1,0) |
| 24.45 | 3.6411 | 8.5 | (1,1,0) |
| 24.47 | 3.6372 | 8.5 | (0,1,-1) |
| 24.48 | 3.6363 | 8.4 | (0,1,1) |
| 24.48 | 3.6361 | 8.4 | (1,0,-1) |
| 24.51 | 3.6324 | 8.4 | (1,0,1) |
| 30.08 | 2.9713 | 63.9 | (1,-1,-1) |
| 30.08 | 2.9709 | 63.8 | (1,1,-1) |
| 30.09 | 2.9697 | 63.8 | (1,-1,1) |
| 30.11 | 2.9685 | 63.7 | (1,1,1) |
| 34.81 | 2.5769 | 100.0 | (0,2,0) |
| 34.86 | 2.5734 | 99.6 | (2,0,0) |
| 34.96 | 2.5662 | 98.8 | (0,0,2) |
| 39.09 | 2.3046 | 1.9 | (1,-2,0) |
| 39.10 | 2.3039 | 1.9 | (1,2,0) |
| 39.11 | 2.3032 | 1.9 | (0,2,-1) |
| 39.12 | 2.3028 | 1.9 | (2,-1,0) |
| 39.12 | 2.3027 | 1.9 | (0,2,1) |
| 39.13 | 2.3020 | 1.9 | (2,1,0) |
| 39.14 | 2.3014 | 1.9 | (2,0,-1) |
| 39.18 | 2.2995 | 1.9 | (2,0,1) |
Energy Properties
Formation Energy/atom
-1.20079
eV/atom
Energy/atom
-3.19890
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-13.9615
eV/atom
Volume/atom
27.23
ų
c/a Ratio
0.9972
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2635
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001940
μB/ų
Elastic Properties
KVRH
30.662
GPa
GVRH
13.156
GPa
Young's Modulus E
34.530
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.331
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.021
Lame λ
21.891
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
33.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8550
smaller = more stable mixing
VEC
5.400
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-998196
Reference Citation
The crystal structure and related material properties of RbCuBr3 were obtained from the Materials Project database (MP-ID: mp-998196, 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_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14688603
_cell_length_b 5.15386230
_cell_length_c 5.13240238
_cell_angle_alpha 90.01348162
_cell_angle_beta 90.05831959
_cell_angle_gamma 90.02353057
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuBr3
_chemical_formula_sum 'Rb1 Cu1 Br3'
_cell_volume 136.14377432
_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 0.00566889 0.98976937 0.01454108 1.0
Cu Cu1 1 0.50512781 0.49035705 0.51438505 1.0
Br Br2 1 0.50627955 0.49054914 0.01353196 1.0
Br Br3 1 0.50644779 0.98992920 0.51344360 1.0
Br Br4 1 0.00647595 0.48939725 0.51409830 1.0
