Basic Information
Formula
CeSnAu
MP-ID
mp-11081
Elements
3
Sites
6
Density
9.8392
g/cm³
Volume
153.85
ų
Cell a
4.7549
Å
Cell b
4.7549
Å
Cell c
7.8573
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.63 | 3.9286 | 11.3 | (0,0,0,2) |
| 24.40 | 3.6473 | 23.0 | (1,0,-1,1) |
| 31.47 | 2.8425 | 100.0 | (1,0,-1,2) |
| 37.84 | 2.3775 | 85.3 | (2,-1,-1,0) |
| 40.83 | 2.2100 | 27.1 | (1,0,-1,3) |
| 44.55 | 2.0340 | 12.2 | (2,-1,-1,2) |
| 45.54 | 1.9917 | 4.5 | (2,0,-2,1) |
| 46.22 | 1.9643 | 6.4 | (0,0,0,4) |
| 50.01 | 1.8237 | 27.7 | (2,0,-2,2) |
| 51.55 | 1.7729 | 3.1 | (1,0,-1,4) |
| 56.88 | 1.6187 | 10.4 | (2,0,-2,3) |
| 60.66 | 1.5268 | 3.9 | (3,-1,-2,1) |
| 61.21 | 1.5143 | 16.6 | (2,-1,-1,4) |
| 63.35 | 1.4682 | 13.4 | (1,0,-1,5) |
| 64.39 | 1.4470 | 26.1 | (3,-1,-2,2) |
| 65.70 | 1.4213 | 1.5 | (2,0,-2,4) |
| 68.34 | 1.3726 | 15.4 | (3,0,-3,0) |
| 70.36 | 1.3380 | 11.2 | (3,-1,-2,3) |
| 73.02 | 1.2958 | 3.0 | (3,0,-3,2) |
| 76.22 | 1.2492 | 8.0 | (2,0,-2,5) |
| 76.30 | 1.2480 | 1.5 | (1,0,-1,6) |
| 78.39 | 1.2199 | 1.7 | (3,-1,-2,4) |
| 80.86 | 1.1887 | 9.9 | (4,-2,-2,0) |
| 84.46 | 1.1471 | 3.0 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
-0.73903
eV/atom
Energy/atom
-5.14583
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.2833
eV/atom
Volume/atom
25.64
ų
c/a Ratio
1.6525
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0674
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11081
Reference Citation
The crystal structure and related material properties of CeSnAu were obtained from the Materials Project database (MP-ID: mp-11081, 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_CeSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75491324
_cell_length_b 4.75491324
_cell_length_c 7.85727531
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999894
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSnAu
_chemical_formula_sum 'Ce2 Sn2 Au2'
_cell_volume 153.84656419
_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
Ce Ce0 1 -0.00000000 0.00000000 0.52431525 1.0
Ce Ce1 1 -0.00000000 0.00000000 0.02448869 1.0
Sn Sn2 1 0.33333300 0.66666700 0.30228803 1.0
Sn Sn3 1 0.66666700 0.33333300 0.80212213 1.0
Au Au4 1 0.66666700 0.33333300 0.21829868 1.0
Au Au5 1 0.33333300 0.66666700 0.71780821 1.0
