Basic Information
Formula
RbCuF3
MP-ID
mp-8858
Elements
3
Sites
10
Density
4.8309
g/cm³
Volume
141.62
ų
Cell a
5.7873
Å
Cell b
5.7854
Å
Cell c
5.7854
Å
α Angle
94.27
°
β Angle
117.56
°
γ Angle
117.56
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 29.79 | 2.9994 | 100.0 | (1,1,-1) |
| 30.99 | 2.8855 | 88.4 | (2,-1,-1) |
| 31.00 | 2.8847 | 44.2 | (1,0,-2) |
| 31.00 | 2.8847 | 44.2 | (1,-2,0) |
| 37.71 | 2.3856 | 21.9 | (2,0,-2) |
| 37.71 | 2.3856 | 7.3 | (0,2,0) |
| 42.62 | 2.1215 | 41.5 | (2,0,0) |
| 42.64 | 2.1202 | 41.5 | (0,2,-2) |
| 46.13 | 1.9678 | 33.9 | (2,-2,-2) |
| 53.62 | 1.7091 | 17.3 | (3,-2,0) |
| 53.62 | 1.7091 | 17.3 | (3,0,-2) |
| 53.64 | 1.7086 | 8.7 | (0,1,-3) |
| 53.64 | 1.7086 | 17.3 | (2,1,-3) |
| 53.64 | 1.7086 | 8.7 | (0,3,-1) |
| 55.88 | 1.6453 | 24.8 | (3,-1,-3) |
| 55.88 | 1.6453 | 8.3 | (1,-3,-1) |
| 61.87 | 1.4997 | 11.8 | (2,-2,2) |
| 61.87 | 1.4997 | 11.8 | (2,2,-2) |
| 64.60 | 1.4427 | 21.4 | (4,-2,-2) |
| 64.62 | 1.4423 | 10.7 | (2,0,-4) |
| 64.62 | 1.4423 | 10.7 | (2,-4,0) |
| 70.14 | 1.3417 | 4.6 | (3,-1,1) |
| 70.14 | 1.3417 | 4.6 | (3,1,-1) |
| 70.18 | 1.3410 | 4.6 | (1,-3,3) |
Energy Properties
Formation Energy/atom
-2.33678
eV/atom
Energy/atom
-4.50147
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.1947
eV/atom
Volume/atom
14.16
ų
c/a Ratio
0.9997
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 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
70.923%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3282
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-8858
Reference Citation
The crystal structure and related material properties of RbCuF3 were obtained from the Materials Project database (MP-ID: mp-8858, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78729220
_cell_length_b 5.78540739
_cell_length_c 5.78540780
_cell_angle_alpha 94.27056081
_cell_angle_beta 117.55604649
_cell_angle_gamma 117.55605972
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb2 Cu2 F6'
_cell_volume 141.62469848
_cell_formula_units_Z 2
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 -0.00000000 0.75000000 0.75000000 1.0
Rb Rb1 1 -0.00000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.50000000 -0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.05798057 0.27899079 0.77899079 1.0
F F5 1 0.50000000 0.77877199 0.72122801 1.0
F F6 1 0.50000000 0.22122801 0.27877199 1.0
F F7 1 0.94201943 0.72100921 0.22100921 1.0
F F8 1 0.50000000 0.75008662 0.25008662 1.0
F F9 1 0.50000000 0.24991338 0.74991338 1.0
