CuSn3
Traditional Materials TRAMP-ID: mp-1184173 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CuSn3
MP-ID
mp-1184173
Elements
2
Sites
8
Density
7.3313
g/cm³
Volume
190.11
ų
Cell a
6.6229
Å
Cell b
6.6229
Å
Cell c
5.0048
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.59 | 3.7710 | 5.9 | (1,0,-1,1) |
| 26.92 | 3.3114 | 1.9 | (2,-1,-1,0) |
| 31.19 | 2.8678 | 24.5 | (2,0,-2,0) |
| 35.89 | 2.5024 | 22.8 | (0,0,0,2) |
| 36.10 | 2.4883 | 100.0 | (2,0,-2,1) |
| 41.66 | 2.1679 | 1.5 | (3,-1,-2,0) |
| 45.43 | 1.9965 | 1.0 | (2,-1,-1,2) |
| 48.27 | 1.8855 | 14.8 | (2,0,-2,2) |
| 55.50 | 1.6557 | 19.2 | (4,-2,-2,0) |
| 56.13 | 1.6385 | 1.4 | (3,-1,-2,2) |
| 64.63 | 1.4420 | 18.7 | (2,0,-2,3) |
| 65.05 | 1.4339 | 2.0 | (4,0,-4,0) |
| 67.88 | 1.3808 | 21.3 | (4,-2,-2,2) |
| 68.01 | 1.3784 | 15.8 | (4,0,-4,1) |
| 76.07 | 1.2512 | 2.7 | (0,0,0,4) |
| 76.58 | 1.2441 | 3.8 | (4,0,-4,2) |
| 84.48 | 1.1468 | 3.1 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.23760
eV/atom
Energy/atom
-21.03374
eV/atom
Energy above Hull
0.2376
eV/atom
Uncorrected Energy
-3.8060
eV/atom
Volume/atom
23.76
ų
c/a Ratio
0.7557
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 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
0.773
Family
Binary Alloy
Matrix Element
Sn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184173
Reference Citation
The crystal structure and related material properties of CuSn3 were obtained from the Materials Project database (MP-ID: mp-1184173, 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_CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62288418
_cell_length_b 6.62288418
_cell_length_c 5.00480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000181
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSn3
_chemical_formula_sum 'Cu2 Sn6'
_cell_volume 190.11324102
_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
Sn Sn2 1 0.17234000 0.34468000 0.25000000 1.0
Sn Sn3 1 0.65532000 0.82766000 0.25000000 1.0
Sn Sn4 1 0.17234000 0.82766000 0.25000000 1.0
Sn Sn5 1 0.82766000 0.65532000 0.75000000 1.0
Sn Sn6 1 0.34468000 0.17234000 0.75000000 1.0
Sn Sn7 1 0.82766000 0.17234000 0.75000000 1.0
