Basic Information
Formula
CuAg3
MP-ID
mp-984351
Elements
2
Sites
8
Density
9.6916
g/cm³
Volume
132.67
ų
Cell a
5.7460
Å
Cell b
5.7460
Å
Cell c
4.6398
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.26 | 3.3935 | 4.7 | (1,0,-1,1) |
| 31.13 | 2.8730 | 1.6 | (2,-1,-1,0) |
| 36.10 | 2.4881 | 24.3 | (2,0,-2,0) |
| 38.82 | 2.3199 | 26.4 | (0,0,0,2) |
| 41.17 | 2.1927 | 100.0 | (2,0,-2,1) |
| 54.05 | 1.6968 | 14.4 | (2,0,-2,2) |
| 64.91 | 1.4365 | 16.0 | (4,-2,-2,0) |
| 71.88 | 1.3135 | 17.6 | (2,0,-2,3) |
| 76.59 | 1.2441 | 1.6 | (4,0,-4,0) |
| 78.28 | 1.2213 | 6.1 | (2,2,-4,2) |
| 78.28 | 1.2213 | 12.3 | (4,-2,-2,2) |
| 79.82 | 1.2016 | 8.7 | (4,0,-4,1) |
| 79.82 | 1.2016 | 4.4 | (4,-4,0,1) |
| 83.31 | 1.1600 | 2.6 | (0,0,0,4) |
| 89.36 | 1.0964 | 3.4 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.08571
eV/atom
Energy/atom
-18.64290
eV/atom
Energy above Hull
0.0857
eV/atom
Uncorrected Energy
-3.0635
eV/atom
Volume/atom
16.58
ų
c/a Ratio
0.8075
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
96.627
GPa
GVRH
20.565
GPa
Young's Modulus E
57.608
GPa
Poisson Ratio ν
0.401
Pugh Ratio K/G
4.699
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.497
Lame λ
82.917
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.874
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984351
Reference Citation
The crystal structure and related material properties of CuAg3 were obtained from the Materials Project database (MP-ID: mp-984351, 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_CuAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74601752
_cell_length_b 5.74601752
_cell_length_c 4.63982300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999443
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAg3
_chemical_formula_sum 'Cu2 Ag6'
_cell_volume 132.66793234
_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 0.33333300 0.66666700 0.75000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.25000000 1.0
Ag Ag2 1 0.16939700 0.33879400 0.25000000 1.0
Ag Ag3 1 0.66120600 0.83060300 0.25000000 1.0
Ag Ag4 1 0.16939700 0.83060300 0.25000000 1.0
Ag Ag5 1 0.83060300 0.66120600 0.75000000 1.0
Ag Ag6 1 0.33879400 0.16939700 0.75000000 1.0
Ag Ag7 1 0.83060300 0.16939700 0.75000000 1.0
