Basic Information
Formula
CeSi4Ni9
MP-ID
mp-31051
Elements
3
Sites
28
Density
7.4052
g/cm³
Volume
350.13
ų
Cell a
7.9540
Å
Cell b
7.9540
Å
Cell c
7.9540
Å
α Angle
121.03
°
β Angle
121.03
°
γ Angle
88.23
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 22.37 | 3.9751 | 4.9 | (1,1,0) |
| 22.71 | 3.9152 | 6.4 | (1,-1,1) |
| 26.63 | 3.3480 | 12.1 | (1,0,1) |
| 27.62 | 3.2291 | 7.3 | (2,0,0) |
| 31.33 | 2.8552 | 19.9 | (2,2,-2) |
| 32.34 | 2.7684 | 3.0 | (0,0,2) |
| 34.81 | 2.5773 | 4.2 | (2,1,0) |
| 35.37 | 2.5377 | 14.3 | (2,2,-1) |
| 36.05 | 2.4911 | 21.0 | (1,1,1) |
| 36.28 | 2.4762 | 15.9 | (1,-1,2) |
| 39.05 | 2.3069 | 21.4 | (3,1,-1) |
| 39.67 | 2.2718 | 100.0 | (2,0,1) |
| 42.37 | 2.1335 | 2.5 | (1,0,2) |
| 47.53 | 1.9132 | 39.3 | (3,2,-1) |
| 47.78 | 1.9035 | 6.0 | (3,3,-3) |
| 48.24 | 1.8864 | 31.6 | (2,1,1) |
| 48.60 | 1.8734 | 19.7 | (2,-1,2) |
| 48.67 | 1.8707 | 1.5 | (3,1,0) |
| 49.20 | 1.8518 | 3.0 | (3,-1,1) |
| 49.38 | 1.8456 | 5.8 | (0,0,3) |
| 50.72 | 1.8001 | 8.1 | (3,3,-2) |
| 52.08 | 1.7562 | 3.8 | (1,1,2) |
| 52.25 | 1.7509 | 14.2 | (1,-1,3) |
| 53.53 | 1.7119 | 1.4 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-0.58356
eV/atom
Energy/atom
-6.27352
eV/atom
Energy above Hull
0.0010
eV/atom
Uncorrected Energy
-6.2735
eV/atom
Volume/atom
12.50
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3888
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.286
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.794
Family
Ni-based Alloy
Matrix Element
Ni · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31051
Reference Citation
The crystal structure and related material properties of CeSi4Ni9 were obtained from the Materials Project database (MP-ID: mp-31051, 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_CeSi4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95398184
_cell_length_b 7.95398184
_cell_length_c 7.95398184
_cell_angle_alpha 121.02618574
_cell_angle_beta 121.02618574
_cell_angle_gamma 88.23159784
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi4Ni9
_chemical_formula_sum 'Ce2 Si8 Ni18'
_cell_volume 350.12672371
_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 0.75000000 0.75000000 0.00000000 1.0
Ce Ce1 1 0.25000000 0.25000000 0.00000000 1.0
Si Si2 1 0.44626800 0.94626800 0.15863000 1.0
Si Si3 1 0.21236100 0.71236100 0.15863000 1.0
Si Si4 1 0.71236100 0.55373200 0.50000000 1.0
Si Si5 1 0.94626800 0.78763900 0.50000000 1.0
Si Si6 1 0.28763900 0.44626800 0.50000000 1.0
Si Si7 1 0.78763900 0.28763900 0.84137000 1.0
Si Si8 1 0.55373200 0.05373200 0.84137000 1.0
Si Si9 1 0.05373200 0.21236100 0.50000000 1.0
Ni Ni10 1 0.56902500 0.70379300 0.27281800 1.0
Ni Ni11 1 0.79620700 0.93097500 0.72718200 1.0
Ni Ni12 1 0.31799800 0.81799800 0.76389700 1.0
Ni Ni13 1 0.81799800 0.05410100 0.50000000 1.0
Ni Ni14 1 0.43097500 0.29620700 0.72718200 1.0
Ni Ni15 1 0.18200200 0.94589900 0.50000000 1.0
Ni Ni16 1 0.44589900 0.68200200 0.50000000 1.0
Ni Ni17 1 0.94589900 0.44589900 0.76389700 1.0
Ni Ni18 1 0.68200200 0.18200200 0.23610300 1.0
Ni Ni19 1 0.05410100 0.55410100 0.23610300 1.0
Ni Ni20 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni21 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni22 1 0.29620700 0.56902500 0.86523200 1.0
Ni Ni23 1 0.93097500 0.20379300 0.13476800 1.0
Ni Ni24 1 0.06902500 0.79620700 0.86523200 1.0
Ni Ni25 1 0.20379300 0.06902500 0.27281800 1.0
Ni Ni26 1 0.55410100 0.31799800 0.50000000 1.0
Ni Ni27 1 0.70379300 0.43097500 0.13476800 1.0
