Basic Information
Formula
CeCu4Sn
MP-ID
mp-640286
Elements
3
Sites
24
Density
8.1078
g/cm³
Volume
420.27
ų
Cell a
7.9188
Å
Cell b
5.7829
Å
Cell c
9.1777
Å
α Angle
89.93
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
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 |
|---|---|---|---|
| 19.34 | 4.5888 | 1.1 | (0,0,2) |
| 21.34 | 4.1638 | 2.4 | (1,1,1) |
| 21.36 | 4.1607 | 2.3 | (1,1,-1) |
| 22.39 | 3.9704 | 2.1 | (1,0,2) |
| 22.46 | 3.9594 | 7.8 | (2,0,0) |
| 24.49 | 3.6355 | 18.3 | (2,0,1) |
| 24.75 | 3.5966 | 4.5 | (0,1,2) |
| 24.78 | 3.5926 | 5.7 | (0,1,-2) |
| 27.23 | 3.2747 | 9.4 | (1,1,2) |
| 27.26 | 3.2717 | 11.8 | (1,1,-2) |
| 27.30 | 3.2670 | 17.1 | (2,1,0) |
| 29.01 | 3.0784 | 3.3 | (2,1,1) |
| 29.02 | 3.0772 | 4.2 | (2,1,-1) |
| 29.80 | 2.9978 | 17.2 | (2,0,2) |
| 31.35 | 2.8537 | 16.9 | (1,0,3) |
| 32.45 | 2.7587 | 1.3 | (0,2,1) |
| 32.48 | 2.7569 | 2.0 | (0,2,-1) |
| 32.98 | 2.7160 | 10.4 | (1,2,0) |
| 33.11 | 2.7054 | 19.8 | (0,1,3) |
| 33.14 | 2.7029 | 18.1 | (0,1,-3) |
| 33.67 | 2.6622 | 57.4 | (2,1,2) |
| 33.69 | 2.6606 | 54.0 | (2,1,-2) |
| 34.43 | 2.6051 | 100.0 | (1,2,1) |
| 34.45 | 2.6036 | 93.6 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.07350
eV/atom
Energy/atom
-4.46406
eV/atom
Energy above Hull
0.1958
eV/atom
Uncorrected Energy
-4.4641
eV/atom
Volume/atom
17.51
ų
c/a Ratio
1.1590
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5359
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.008410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.660
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640286
Reference Citation
The crystal structure and related material properties of CeCu4Sn were obtained from the Materials Project database (MP-ID: mp-640286, 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_CeCu4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91878500
_cell_length_b 5.78285000
_cell_length_c 9.17768692
_cell_angle_alpha 89.93492979
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCu4Sn
_chemical_formula_sum 'Ce4 Cu16 Sn4'
_cell_volume 420.27488448
_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
Ce Ce0 1 0.12290600 0.87692200 0.97333700 1.0
Ce Ce1 1 0.87562300 0.37611200 0.52698000 1.0
Ce Ce2 1 0.62290600 0.12307800 0.02666300 1.0
Ce Ce3 1 0.37562300 0.62388800 0.47302000 1.0
Cu Cu4 1 0.85668100 0.08015000 0.78375000 1.0
Cu Cu5 1 0.64191500 0.42285900 0.28294000 1.0
Cu Cu6 1 0.14191500 0.57714100 0.71706000 1.0
Cu Cu7 1 0.33035800 0.37846900 0.88303600 1.0
Cu Cu8 1 0.43094700 0.77428800 0.79689800 1.0
Cu Cu9 1 0.50198800 0.64068800 0.05536200 1.0
Cu Cu10 1 0.66637500 0.88264700 0.61556000 1.0
Cu Cu11 1 0.99543200 0.86056100 0.56235000 1.0
Cu Cu12 1 0.06653300 0.70886500 0.30155700 1.0
Cu Cu13 1 0.00198800 0.35931200 0.94463800 1.0
Cu Cu14 1 0.83035800 0.62153100 0.11696400 1.0
Cu Cu15 1 0.16637500 0.11735300 0.38444000 1.0
Cu Cu16 1 0.49543200 0.13943900 0.43765000 1.0
Cu Cu17 1 0.35668100 0.91985000 0.21625000 1.0
Cu Cu18 1 0.93094700 0.22571200 0.20310200 1.0
Cu Cu19 1 0.56653300 0.29113500 0.69844300 1.0
Sn Sn20 1 0.25441000 0.37529100 0.16286100 1.0
Sn Sn21 1 0.25290000 0.11682900 0.66070600 1.0
Sn Sn22 1 0.75290000 0.88317100 0.33929400 1.0
Sn Sn23 1 0.75441000 0.62470900 0.83713900 1.0
