Basic Information
Formula
CuAgF3
MP-ID
mp-998422
Elements
3
Sites
10
Density
6.2692
g/cm³
Volume
121.00
ų
Cell a
5.5133
Å
Cell b
5.5133
Å
Cell c
5.5133
Å
α Angle
60.94
°
β Angle
60.94
°
γ Angle
60.94
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 22.65 | 3.9253 | 6.2 | (1,1,0) |
| 32.02 | 2.7956 | 63.6 | (1,0,-1) |
| 32.02 | 2.7956 | 31.8 | (1,-1,0) |
| 32.49 | 2.7561 | 100.0 | (2,1,1) |
| 37.96 | 2.3701 | 4.5 | (2,1,0) |
| 39.58 | 2.2771 | 5.4 | (0,0,2) |
| 39.58 | 2.2771 | 10.8 | (2,0,0) |
| 40.36 | 2.2347 | 6.7 | (2,2,2) |
| 46.26 | 1.9627 | 22.2 | (2,2,0) |
| 46.26 | 1.9627 | 44.4 | (2,0,2) |
| 51.78 | 1.7655 | 1.4 | (2,1,-1) |
| 57.06 | 1.6140 | 8.1 | (1,1,-2) |
| 57.06 | 1.6140 | 16.2 | (2,-1,-1) |
| 57.36 | 1.6063 | 26.4 | (3,1,0) |
| 57.36 | 1.6063 | 13.2 | (3,0,1) |
| 58.25 | 1.5838 | 17.8 | (3,3,2) |
| 66.94 | 1.3978 | 10.9 | (2,0,-2) |
| 66.94 | 1.3978 | 5.5 | (2,-2,0) |
| 68.03 | 1.3780 | 18.5 | (4,2,2) |
| 76.40 | 1.2466 | 4.7 | (3,2,-1) |
| 76.40 | 1.2466 | 4.7 | (2,-1,3) |
| 76.40 | 1.2466 | 4.7 | (3,-1,2) |
| 77.17 | 1.2360 | 5.3 | (4,3,1) |
| 77.17 | 1.2360 | 10.7 | (4,1,3) |
Energy Properties
Formation Energy/atom
-1.56469
eV/atom
Energy/atom
-4.10186
eV/atom
Energy above Hull
0.0128
eV/atom
Uncorrected Energy
-9.8564
eV/atom
Volume/atom
12.10
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
2.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.016530
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.566
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998422
Reference Citation
The crystal structure and related material properties of CuAgF3 were obtained from the Materials Project database (MP-ID: mp-998422, 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_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51326249
_cell_length_b 5.51326249
_cell_length_c 5.51326279
_cell_angle_alpha 60.93619720
_cell_angle_beta 60.93619720
_cell_angle_gamma 60.93618287
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu2 Ag2 F6'
_cell_volume 120.99792185
_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 0.00000000 -0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1.0
F F4 1 0.81797095 0.25000000 0.68202905 1.0
F F5 1 0.68202905 0.81797095 0.25000000 1.0
F F6 1 0.25000000 0.68202905 0.81797095 1.0
F F7 1 0.31797095 0.18202905 0.75000000 1.0
F F8 1 0.18202905 0.75000000 0.31797095 1.0
F F9 1 0.75000000 0.31797095 0.18202905 1.0
