Basic Information
Formula
Rb2CuF4
MP-ID
mp-1025177
Elements
3
Sites
7
Density
4.4202
g/cm³
Volume
116.64
ų
Cell a
4.1952
Å
Cell b
4.1952
Å
Cell c
7.2605
Å
α Angle
106.78
°
β Angle
106.79
°
γ Angle
90.00
°
Space Group
I4/mmm
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 |
|---|---|---|---|
| 13.36 | 6.6273 | 22.4 | (0,0,1) |
| 26.91 | 3.3136 | 7.5 | (0,0,2) |
| 29.35 | 3.0426 | 32.5 | (0,1,1) |
| 29.36 | 3.0422 | 64.9 | (1,0,-2) |
| 29.36 | 3.0419 | 32.5 | (0,1,-2) |
| 30.13 | 2.9664 | 100.0 | (1,1,-1) |
| 40.24 | 2.2412 | 3.7 | (0,1,2) |
| 40.24 | 2.2410 | 3.7 | (1,0,-3) |
| 40.24 | 2.2410 | 3.7 | (1,0,2) |
| 40.25 | 2.2408 | 3.7 | (0,1,-3) |
| 40.82 | 2.2104 | 9.1 | (1,-1,-2) |
| 40.82 | 2.2104 | 9.1 | (1,1,1) |
| 40.83 | 2.2100 | 18.1 | (1,1,-3) |
| 40.85 | 2.2091 | 21.7 | (0,0,3) |
| 43.13 | 2.0976 | 31.4 | (0,2,-1) |
| 43.13 | 2.0976 | 31.4 | (2,0,-1) |
| 45.35 | 1.9998 | 1.8 | (2,0,-2) |
| 51.56 | 1.7725 | 1.2 | (0,2,1) |
| 51.57 | 1.7723 | 1.2 | (2,0,-3) |
| 51.57 | 1.7723 | 1.2 | (2,0,1) |
| 51.57 | 1.7722 | 1.2 | (0,2,-3) |
| 51.58 | 1.7719 | 5.1 | (1,-1,-3) |
| 51.58 | 1.7719 | 5.1 | (1,1,2) |
| 51.59 | 1.7716 | 5.1 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-2.51061
eV/atom
Energy/atom
-4.47040
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.8299
eV/atom
Volume/atom
16.66
ų
c/a Ratio
1.7307
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008570
μB/ų
Elastic Properties
KVRH
35.076
GPa
GVRH
15.978
GPa
Young's Modulus E
41.615
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.195
Vickers Hardness Est.
1.032
GPa
Ductility
Brittle
Anisotropy
0.174
Lame λ
24.424
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1740
Homogeneous Poisson ν
0.3020
Debye Temperature
420.0
K
Sound Velocity
2,124.3
m/s
Homogeneity
0.3020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025177
Reference Citation
The crystal structure and related material properties of Rb2CuF4 were obtained from the Materials Project database (MP-ID: mp-1025177, 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_Rb2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19516033
_cell_length_b 4.19520939
_cell_length_c 7.26046460
_cell_angle_alpha 106.78026605
_cell_angle_beta 106.79238366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuF4
_chemical_formula_sum 'Rb2 Cu1 F4'
_cell_volume 116.63728847
_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 0.35661587 0.35667193 0.71323174 1.0
Rb Rb1 1 0.64338413 0.64332807 0.28676826 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.14435523 0.14430734 0.28871046 1.0
F F4 1 0.85564477 0.85569266 0.71128954 1.0
F F5 1 0.00000000 0.50000000 0.00000000 1.0
F F6 1 0.50000000 0.00000000 0.00000000 1.0
