CeSiP3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-651900 · Space group: Pna2_1 (#33)
Basic Information
Formula
CeSiP3
MP-ID
mp-651900
Elements
3
Sites
40
Density
4.2486
g/cm³
Volume
816.47
ų
Cell a
5.6719
Å
Cell b
5.8579
Å
Cell c
24.5740
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 7.19 | 12.2870 | 40.9 | (0,0,2) |
| 14.42 | 6.1435 | 25.2 | (0,0,4) |
| 16.77 | 5.2877 | 1.7 | (0,1,2) |
| 20.95 | 4.2395 | 3.9 | (0,1,4) |
| 21.70 | 4.0957 | 34.1 | (0,0,6) |
| 23.00 | 3.8677 | 100.0 | (1,1,2) |
| 23.96 | 3.7143 | 1.2 | (1,0,5) |
| 26.24 | 3.3957 | 76.4 | (1,1,4) |
| 26.56 | 3.3566 | 1.6 | (0,1,6) |
| 28.45 | 3.1369 | 3.4 | (1,1,5) |
| 29.67 | 3.0112 | 4.1 | (0,1,7) |
| 29.93 | 2.9851 | 1.2 | (1,0,7) |
| 30.52 | 2.9289 | 41.5 | (0,2,0) |
| 30.74 | 2.9083 | 4.6 | (0,2,1) |
| 30.96 | 2.8887 | 1.5 | (1,1,6) |
| 31.55 | 2.8359 | 43.4 | (2,0,0) |
| 32.46 | 2.7579 | 2.6 | (0,2,3) |
| 32.92 | 2.7204 | 1.4 | (0,1,8) |
| 33.70 | 2.6596 | 2.6 | (1,1,7) |
| 33.91 | 2.6438 | 29.2 | (0,2,4) |
| 34.84 | 2.5748 | 28.9 | (2,0,4) |
| 36.30 | 2.4748 | 2.7 | (0,1,9) |
| 36.57 | 2.4574 | 31.0 | (0,0,10) |
| 36.64 | 2.4529 | 64.4 | (1,1,8) |
Energy Properties
Formation Energy/atom
-0.76836
eV/atom
Energy/atom
-14.09248
eV/atom
Energy above Hull
0.0199
eV/atom
Uncorrected Energy
-6.1808
eV/atom
Volume/atom
20.41
ų
c/a Ratio
4.3326
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1156
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.800
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1119
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.279%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4145
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.352
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.561
Family
Interstitial Alloy
Matrix Element
P · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-651900
Reference Citation
The crystal structure and related material properties of CeSiP3 were obtained from the Materials Project database (MP-ID: mp-651900, 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_CeSiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67187500
_cell_length_b 5.85785100
_cell_length_c 24.57401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiP3
_chemical_formula_sum 'Ce8 Si8 P24'
_cell_volume 816.47144884
_cell_formula_units_Z 8
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 0.75271900 0.52506100 0.09538900 1.0
Ce Ce1 1 0.75271900 0.02506100 0.40461100 1.0
Ce Ce2 1 0.25271900 0.97493900 0.59538900 1.0
Ce Ce3 1 0.25429000 0.02196800 0.08654400 1.0
Ce Ce4 1 0.75429000 0.47803200 0.58654400 1.0
Ce Ce5 1 0.25271900 0.47493900 0.90461100 1.0
Ce Ce6 1 0.25429000 0.52196800 0.41345600 1.0
Ce Ce7 1 0.75429000 0.97803200 0.91345600 1.0
Si Si8 1 0.33958100 0.55699300 0.70520500 1.0
Si Si9 1 0.83958100 0.94300700 0.20520500 1.0
Si Si10 1 0.83511700 0.38363500 0.79177900 1.0
Si Si11 1 0.83511700 0.88363500 0.70822100 1.0
Si Si12 1 0.33958100 0.05699300 0.79479500 1.0
Si Si13 1 0.33511700 0.61636500 0.20822100 1.0
Si Si14 1 0.33511700 0.11636500 0.29177900 1.0
Si Si15 1 0.83958100 0.44300700 0.29479500 1.0
P P16 1 0.74925000 0.52977400 0.37882800 1.0
P P17 1 0.72640300 0.58279000 0.21463700 1.0
P P18 1 0.24925000 0.97022600 0.87882800 1.0
P P19 1 0.22956400 0.98063200 0.20985300 1.0
P P20 1 0.72956400 0.51936800 0.70985300 1.0
P P21 1 0.55582900 0.80801800 0.49908500 1.0
P P22 1 0.24925000 0.47022600 0.62117200 1.0
P P23 1 0.74925000 0.02977400 0.12117200 1.0
P P24 1 0.96924200 0.31227100 0.00267200 1.0
P P25 1 0.46924200 0.18772900 0.50267200 1.0
P P26 1 0.74880300 0.98563300 0.62524500 1.0
P P27 1 0.22956400 0.48063200 0.29014700 1.0
P P28 1 0.05582900 0.69198200 0.99908500 1.0
P P29 1 0.72640300 0.08279000 0.28536300 1.0
P P30 1 0.24880300 0.51436700 0.12524500 1.0
P P31 1 0.74880300 0.48563300 0.87475500 1.0
P P32 1 0.22640300 0.41721000 0.78536300 1.0
P P33 1 0.22640300 0.91721000 0.71463700 1.0
P P34 1 0.05582900 0.19198200 0.50091500 1.0
P P35 1 0.24880300 0.01436700 0.37475500 1.0
P P36 1 0.55582900 0.30801800 0.00091500 1.0
P P37 1 0.96924200 0.81227100 0.49732800 1.0
P P38 1 0.72956400 0.01936800 0.79014700 1.0
P P39 1 0.46924200 0.68772900 0.99732800 1.0
