Basic Information
Formula
Rb2CuCl4
MP-ID
mp-974690
Elements
3
Sites
7
Density
3.1711
g/cm³
Volume
197.05
ų
Cell a
8.7775
Å
Cell b
8.7775
Å
Cell c
8.7775
Å
α Angle
147.26
°
β Angle
147.26
°
γ Angle
46.98
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 10.99 | 8.0502 | 43.5 | (1,1,-1) |
| 22.08 | 4.0251 | 6.4 | (2,2,-2) |
| 24.47 | 3.6376 | 87.0 | (2,1,-1) |
| 25.46 | 3.4984 | 100.0 | (0,0,1) |
| 27.81 | 3.2085 | 11.4 | (1,1,0) |
| 33.20 | 2.6988 | 22.2 | (3,2,-2) |
| 33.39 | 2.6834 | 38.5 | (3,3,-3) |
| 33.95 | 2.6405 | 74.8 | (2,2,-1) |
| 36.32 | 2.4737 | 97.4 | (1,-1,1) |
| 38.06 | 2.3646 | 7.5 | (2,0,0) |
| 42.46 | 2.1292 | 21.8 | (3,3,-2) |
| 42.91 | 2.1075 | 4.5 | (3,1,-1) |
| 43.38 | 2.0857 | 1.2 | (4,3,-3) |
| 44.28 | 2.0456 | 37.5 | (2,1,0) |
| 45.05 | 2.0126 | 12.8 | (4,4,-4) |
| 50.02 | 1.8236 | 13.3 | (3,2,-1) |
| 50.16 | 1.8188 | 44.2 | (4,2,-2) |
| 52.30 | 1.7492 | 31.5 | (0,0,2) |
| 52.45 | 1.7445 | 8.0 | (4,4,-3) |
| 53.62 | 1.7093 | 2.5 | (1,1,1) |
| 54.55 | 1.6823 | 1.3 | (5,4,-4) |
| 57.44 | 1.6043 | 2.0 | (2,2,0) |
| 57.82 | 1.5946 | 1.3 | (4,3,-2) |
| 58.55 | 1.5764 | 8.2 | (3,0,0) |
Energy Properties
Formation Energy/atom
-1.68149
eV/atom
Energy/atom
-3.60355
eV/atom
Energy above Hull
0.0210
eV/atom
Uncorrected Energy
-3.2527
eV/atom
Volume/atom
28.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6859
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.536%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0350
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974690
Reference Citation
The crystal structure and related material properties of Rb2CuCl4 were obtained from the Materials Project database (MP-ID: mp-974690, 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_Rb2CuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77751118
_cell_length_b 8.77751118
_cell_length_c 8.77751118
_cell_angle_alpha 147.26160625
_cell_angle_beta 147.26160625
_cell_angle_gamma 46.97658701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuCl4
_chemical_formula_sum 'Rb2 Cu1 Cl4'
_cell_volume 197.04781803
_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 0.64198500 0.64198500 0.00000000 1.0
Rb Rb1 1 0.35801500 0.35801500 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.84925500 0.84925500 0.00000000 1.0
Cl Cl4 1 0.15074500 0.15074500 0.00000000 1.0
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1.0
