Basic Information
Formula
Ce2Si3Rh
MP-ID
mp-31163
Elements
3
Sites
12
Density
6.3104
g/cm³
Volume
245.98
ų
Cell a
8.2136
Å
Cell b
8.2135
Å
Cell c
4.2103
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 12.44 | 7.1132 | 10.1 | (1,0,-1,0) |
| 12.44 | 7.1131 | 5.1 | (0,1,-1,0) |
| 21.10 | 4.2103 | 7.0 | (0,0,0,1) |
| 21.64 | 4.1068 | 6.1 | (2,-1,-1,0) |
| 21.64 | 4.1068 | 12.1 | (1,1,-2,0) |
| 24.57 | 3.6232 | 4.4 | (1,0,-1,1) |
| 24.57 | 3.6232 | 2.2 | (0,1,-1,1) |
| 25.04 | 3.5566 | 47.1 | (2,0,-2,0) |
| 25.04 | 3.5566 | 23.5 | (0,2,-2,0) |
| 30.40 | 2.9399 | 5.2 | (2,-1,-1,1) |
| 30.41 | 2.9399 | 10.5 | (1,1,-2,1) |
| 32.97 | 2.7170 | 100.0 | (2,-2,0,1) |
| 32.97 | 2.7170 | 100.0 | (2,0,-2,1) |
| 32.97 | 2.7169 | 100.0 | (0,2,-2,1) |
| 33.33 | 2.6885 | 1.1 | (1,2,-3,0) |
| 37.95 | 2.3711 | 2.9 | (3,0,-3,0) |
| 37.95 | 2.3710 | 1.4 | (0,3,-3,0) |
| 39.78 | 2.2660 | 1.3 | (3,-1,-2,1) |
| 42.96 | 2.1052 | 37.5 | (0,0,0,2) |
| 43.82 | 2.0660 | 1.9 | (3,-3,0,1) |
| 43.82 | 2.0660 | 1.9 | (3,0,-3,1) |
| 43.82 | 2.0660 | 1.9 | (0,3,-3,1) |
| 44.10 | 2.0534 | 34.7 | (4,-2,-2,0) |
| 44.10 | 2.0534 | 34.7 | (2,-4,2,0) |
Energy Properties
Formation Energy/atom
-0.89110
eV/atom
Energy/atom
-6.81013
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6512
eV/atom
Volume/atom
20.50
ų
c/a Ratio
0.5126
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1953
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31163
Reference Citation
The crystal structure and related material properties of Ce2Si3Rh were obtained from the Materials Project database (MP-ID: mp-31163, 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_Ce2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21357854
_cell_length_b 8.21351927
_cell_length_c 4.21032690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00024988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si3Rh
_chemical_formula_sum 'Ce4 Si6 Rh2'
_cell_volume 245.98410762
_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
Si Si4 1 0.33228222 0.16614260 0.00000000 1.0
Si Si5 1 0.83385290 0.16613936 -0.00000000 1.0
Si Si6 1 0.83385188 0.66771115 0.00000000 1.0
Si Si7 1 0.16614812 0.33228885 0.00000000 1.0
Si Si8 1 0.16614710 0.83386064 -0.00000000 1.0
Si Si9 1 0.66771778 0.83385740 0.00000000 1.0
Rh Rh10 1 0.66663521 0.33332253 -0.00000000 1.0
Rh Rh11 1 0.33336479 0.66667747 -0.00000000 1.0
