Cu3F
Traditional Materials TRAMP-ID: mp-1183996 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Cu3F
MP-ID
mp-1183996
Elements
2
Sites
8
Density
7.2455
g/cm³
Volume
96.09
ų
Cell a
5.1992
Å
Cell b
5.1992
Å
Cell c
4.1047
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.72 | 4.5026 | 10.5 | (1,0,-1,0) |
| 29.45 | 3.0334 | 14.4 | (1,0,-1,1) |
| 34.50 | 2.5996 | 2.4 | (1,1,-2,0) |
| 34.50 | 2.5996 | 4.9 | (2,-1,-1,0) |
| 40.05 | 2.2513 | 25.4 | (2,0,-2,0) |
| 44.13 | 2.0524 | 25.3 | (0,0,0,2) |
| 45.98 | 1.9739 | 100.0 | (2,0,-2,1) |
| 48.76 | 1.8675 | 2.0 | (1,0,-1,2) |
| 57.19 | 1.6108 | 3.4 | (2,-1,-1,2) |
| 58.73 | 1.5721 | 2.0 | (2,1,-3,1) |
| 58.73 | 1.5721 | 4.1 | (3,-1,-2,1) |
| 61.10 | 1.5167 | 13.1 | (2,0,-2,2) |
| 61.81 | 1.5009 | 1.4 | (3,0,-3,0) |
| 72.15 | 1.3091 | 1.1 | (1,0,-1,3) |
| 72.76 | 1.2998 | 14.7 | (4,-2,-2,0) |
| 80.37 | 1.1947 | 1.1 | (4,-1,-3,1) |
| 82.50 | 1.1692 | 15.2 | (2,0,-2,3) |
| 86.45 | 1.1257 | 1.5 | (4,0,-4,0) |
| 89.18 | 1.0981 | 5.6 | (2,2,-4,2) |
| 89.18 | 1.0981 | 11.1 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.22119
eV/atom
Energy/atom
-3.77424
eV/atom
Energy above Hull
0.4579
eV/atom
Uncorrected Energy
-3.6587
eV/atom
Volume/atom
12.01
ų
c/a Ratio
0.7895
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0387
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Cu-based Alloy
Matrix Element
Cu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183996
Reference Citation
The crystal structure and related material properties of Cu3F were obtained from the Materials Project database (MP-ID: mp-1183996, 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_Cu3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19915362
_cell_length_b 5.19915362
_cell_length_c 4.10472500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3F
_chemical_formula_sum 'Cu6 F2'
_cell_volume 96.09040382
_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
Cu Cu0 1 0.16332300 0.32664700 0.25000000 1.0
Cu Cu1 1 0.67335300 0.83667700 0.25000000 1.0
Cu Cu2 1 0.16332300 0.83667700 0.25000000 1.0
Cu Cu3 1 0.83667700 0.67335300 0.75000000 1.0
Cu Cu4 1 0.32664700 0.16332300 0.75000000 1.0
Cu Cu5 1 0.83667700 0.16332300 0.75000000 1.0
F F6 1 0.33333300 0.66666700 0.75000000 1.0
F F7 1 0.66666700 0.33333300 0.25000000 1.0
