Cu5Sn4
Traditional Materials TRAMP-ID: mp-845 · Space group: P2_1/c (#14)
Basic Information
Formula
Cu5Sn4
MP-ID
mp-845
Elements
2
Sites
36
Density
8.3639
g/cm³
Volume
629.42
ų
Cell a
7.3585
Å
Cell b
9.8490
Å
Cell c
9.8058
Å
α Angle
117.66
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 15.79 | 5.6142 | 1.4 | (1,0,1) |
| 16.01 | 5.5376 | 1.2 | (1,1,-1) |
| 26.44 | 3.3707 | 2.3 | (2,1,-1) |
| 27.90 | 3.1982 | 1.2 | (0,3,-2) |
| 29.46 | 3.0316 | 3.9 | (1,2,1) |
| 29.51 | 3.0267 | 1.5 | (1,1,2) |
| 29.98 | 2.9810 | 47.9 | (2,1,1) |
| 30.07 | 2.9718 | 54.0 | (1,3,-1) |
| 30.20 | 2.9597 | 49.3 | (1,1,-3) |
| 30.33 | 2.9465 | 1.9 | (2,2,-1) |
| 30.75 | 2.9077 | 1.9 | (0,3,0) |
| 31.88 | 2.8071 | 1.1 | (2,0,2) |
| 34.23 | 2.6193 | 4.7 | (1,3,-3) |
| 35.29 | 2.5430 | 8.9 | (0,2,2) |
| 36.41 | 2.4677 | 1.3 | (2,2,1) |
| 36.53 | 2.4600 | 1.8 | (0,4,-2) |
| 36.69 | 2.4497 | 2.2 | (0,2,-4) |
| 37.25 | 2.4138 | 2.6 | (2,3,-2) |
| 37.77 | 2.3820 | 5.9 | (0,1,-4) |
| 38.12 | 2.3605 | 2.3 | (3,0,1) |
| 38.22 | 2.3547 | 4.5 | (3,1,-1) |
| 39.50 | 2.2813 | 1.8 | (2,3,0) |
| 39.61 | 2.2751 | 7.9 | (2,0,3) |
| 42.68 | 2.1187 | 100.0 | (3,2,-2) |
Energy Properties
Formation Energy/atom
0.02435
eV/atom
Energy/atom
-16.99995
eV/atom
Energy above Hull
0.0244
eV/atom
Uncorrected Energy
-16.9999
eV/atom
Volume/atom
17.48
ų
c/a Ratio
1.3326
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Cu · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.840
Family
Cu-based Alloy
Matrix Element
Cu · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-845
Reference Citation
The crystal structure and related material properties of Cu5Sn4 were obtained from the Materials Project database (MP-ID: mp-845, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cu5Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35850666
_cell_length_b 9.84899469
_cell_length_c 9.80579811
_cell_angle_alpha 117.66485225
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5Sn4
_chemical_formula_sum 'Cu20 Sn16'
_cell_volume 629.42022792
_cell_formula_units_Z 4
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 0.77560645 0.94151413 0.05764297 1.0
Cu Cu1 1 0.27560645 0.05848587 0.44235703 1.0
Cu Cu2 1 0.22439355 0.05848587 0.94235703 1.0
Cu Cu3 1 0.72439355 0.94151413 0.55764297 1.0
Cu Cu4 1 0.25503349 0.81031523 0.18754029 1.0
Cu Cu5 1 0.75503349 0.18968477 0.31245971 1.0
Cu Cu6 1 0.74496651 0.18968477 0.81245971 1.0
Cu Cu7 1 0.24496651 0.81031523 0.68754029 1.0
Cu Cu8 1 0.72412903 0.68418618 0.31566615 1.0
Cu Cu9 1 0.22412903 0.31581382 0.18433385 1.0
Cu Cu10 1 0.27587097 0.31581382 0.68433385 1.0
Cu Cu11 1 0.77587097 0.68418618 0.81566615 1.0
Cu Cu12 1 0.24319879 0.57047141 0.43279058 1.0
Cu Cu13 1 0.74319879 0.42952859 0.06720942 1.0
Cu Cu14 1 0.75680121 0.42952859 0.56720942 1.0
Cu Cu15 1 0.25680121 0.57047141 0.93279058 1.0
Cu Cu16 1 0.09053600 0.80912845 0.93762638 1.0
Cu Cu17 1 0.59053600 0.19087155 0.56237362 1.0
Cu Cu18 1 0.90946400 0.19087155 0.06237362 1.0
Cu Cu19 1 0.40946400 0.80912845 0.43762638 1.0
Sn Sn20 1 0.59495420 0.92897225 0.28521785 1.0
Sn Sn21 1 0.09495420 0.07102775 0.21478215 1.0
Sn Sn22 1 0.40504580 0.07102775 0.71478215 1.0
Sn Sn23 1 0.90504580 0.92897225 0.78521785 1.0
Sn Sn24 1 0.05183781 0.81588514 0.43576180 1.0
Sn Sn25 1 0.55183781 0.18411486 0.06423820 1.0
Sn Sn26 1 0.94816219 0.18411486 0.56423820 1.0
Sn Sn27 1 0.44816219 0.81588514 0.93576180 1.0
Sn Sn28 1 0.58402640 0.67617347 0.57691919 1.0
Sn Sn29 1 0.08402640 0.32382653 0.92308081 1.0
Sn Sn30 1 0.41597360 0.32382653 0.42308081 1.0
Sn Sn31 1 0.91597360 0.67617347 0.07691919 1.0
Sn Sn32 1 0.09227080 0.54299258 0.66929658 1.0
Sn Sn33 1 0.59227080 0.45700742 0.83070342 1.0
Sn Sn34 1 0.90772920 0.45700742 0.33070342 1.0
Sn Sn35 1 0.40772920 0.54299258 0.16929658 1.0
