Basic Information
Formula
Ce9(Ni13P6)2
MP-ID
mp-649704
Elements
3
Sites
47
Density
7.6233
g/cm³
Volume
688.05
ų
Cell a
14.3698
Å
Cell b
14.3698
Å
Cell c
3.8476
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 7.10 | 12.4446 | 4.3 | (1,0,-1,0) |
| 21.42 | 4.1482 | 8.1 | (3,0,-3,0) |
| 24.21 | 3.6759 | 4.5 | (1,0,-1,1) |
| 27.25 | 3.2725 | 4.9 | (2,0,-2,1) |
| 28.69 | 3.1112 | 8.1 | (4,0,-4,0) |
| 30.00 | 2.9781 | 6.5 | (3,-1,-2,1) |
| 31.33 | 2.8550 | 1.9 | (5,-2,-3,0) |
| 31.72 | 2.8210 | 5.9 | (3,0,-3,1) |
| 32.98 | 2.7156 | 7.1 | (5,-1,-4,0) |
| 34.15 | 2.6258 | 1.4 | (4,-2,-2,1) |
| 34.92 | 2.5693 | 24.8 | (4,-1,-3,1) |
| 36.09 | 2.4889 | 5.9 | (5,0,-5,0) |
| 37.16 | 2.4192 | 100.0 | (4,0,-4,1) |
| 37.55 | 2.3950 | 10.2 | (6,-3,-3,0) |
| 38.27 | 2.3518 | 6.7 | (6,-2,-4,0) |
| 39.30 | 2.2928 | 3.4 | (5,-2,-3,1) |
| 40.35 | 2.2351 | 1.3 | (6,-1,-5,0) |
| 40.67 | 2.2187 | 15.3 | (5,-1,-4,1) |
| 43.64 | 2.0741 | 3.3 | (6,0,-6,0) |
| 44.27 | 2.0459 | 23.0 | (7,-3,-4,0) |
| 45.19 | 2.0066 | 6.2 | (6,-2,-4,1) |
| 47.02 | 1.9327 | 1.7 | (6,-1,-5,1) |
| 47.25 | 1.9238 | 24.1 | (0,0,0,2) |
| 49.95 | 1.8257 | 2.6 | (6,0,-6,1) |
Energy Properties
Formation Energy/atom
-0.81312
eV/atom
Energy/atom
-6.53018
eV/atom
Energy above Hull
0.0279
eV/atom
Uncorrected Energy
-6.5302
eV/atom
Volume/atom
14.64
ų
c/a Ratio
0.2678
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.2056
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.004660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.553
Element Family
3d-TM
Solute Fraction
0.447
Interstitial Fraction
0.255
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9926
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2525
J/mol·K
Ω Parameter
0.2228
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.982%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3649
smaller = more stable mixing
VEC
7.383
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.975
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9035
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-649704
Reference Citation
The crystal structure and related material properties of Ce9(Ni13P6)2 were obtained from the Materials Project database (MP-ID: mp-649704, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ce9(Ni13P6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36983598
_cell_length_b 14.36983598
_cell_length_c 3.84758800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce9(Ni13P6)2
_chemical_formula_sum 'Ce9 Ni26 P12'
_cell_volume 688.05446223
_cell_formula_units_Z 1
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 0.15012700 0.57506300 0.50000000 1.0
Ce Ce1 1 0.09243000 0.90757000 0.00000000 1.0
Ce Ce2 1 0.81514000 0.90757000 0.00000000 1.0
Ce Ce3 1 0.80884700 0.61769300 0.00000000 1.0
Ce Ce4 1 0.38230700 0.19115300 0.00000000 1.0
Ce Ce5 1 0.80884700 0.19115300 0.00000000 1.0
Ce Ce6 1 0.42493700 0.84987300 0.50000000 1.0
Ce Ce7 1 0.09243000 0.18486000 0.00000000 1.0
Ce Ce8 1 0.42493700 0.57506300 0.50000000 1.0
Ni Ni9 1 0.62047200 0.67192700 0.00000000 1.0
Ni Ni10 1 0.92338100 0.37728400 0.50000000 1.0
Ni Ni11 1 0.72334000 0.44667900 0.50000000 1.0
Ni Ni12 1 0.60232900 0.39767100 0.00000000 1.0
Ni Ni13 1 0.05145500 0.67192700 0.00000000 1.0
Ni Ni14 1 0.32807300 0.94854500 0.00000000 1.0
Ni Ni15 1 0.18942100 0.37884100 0.50000000 1.0
Ni Ni16 1 0.62271600 0.07661900 0.50000000 1.0
Ni Ni17 1 0.79534200 0.39767100 0.00000000 1.0
Ni Ni18 1 0.62271600 0.54609700 0.50000000 1.0
Ni Ni19 1 0.62115900 0.81057900 0.50000000 1.0
Ni Ni20 1 0.72334000 0.27666000 0.50000000 1.0
Ni Ni21 1 0.92338100 0.54609700 0.50000000 1.0
Ni Ni22 1 0.19277000 0.09638500 0.50000000 1.0
Ni Ni23 1 0.18942100 0.81057900 0.50000000 1.0
Ni Ni24 1 0.32807300 0.37952800 0.00000000 1.0
Ni Ni25 1 0.90361500 0.09638500 0.50000000 1.0
Ni Ni26 1 0.45390300 0.07661900 0.50000000 1.0
Ni Ni27 1 0.05145500 0.37952800 0.00000000 1.0
Ni Ni28 1 0.62047200 0.94854500 0.00000000 1.0
Ni Ni29 1 0.60232900 0.20465800 0.00000000 1.0
Ni Ni30 1 0.33333300 0.66666700 0.00000000 1.0
Ni Ni31 1 0.55332100 0.27666000 0.50000000 1.0
Ni Ni32 1 0.45390300 0.37728400 0.50000000 1.0
Ni Ni33 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni34 1 0.90361500 0.80723000 0.50000000 1.0
P P35 1 0.24061500 0.75938500 0.00000000 1.0
P P36 1 0.51497200 0.48502800 0.00000000 1.0
P P37 1 0.97005600 0.48502800 0.00000000 1.0
P P38 1 0.00255200 0.27717700 0.50000000 1.0
P P39 1 0.24061500 0.48123000 0.00000000 1.0
P P40 1 0.51497200 0.02994400 0.00000000 1.0
P P41 1 0.00255200 0.72537400 0.50000000 1.0
P P42 1 0.27462600 0.99744800 0.50000000 1.0
P P43 1 0.51877000 0.75938500 0.00000000 1.0
P P44 1 0.72282300 0.72537400 0.50000000 1.0
P P45 1 0.72282300 0.99744800 0.50000000 1.0
P P46 1 0.27462600 0.27717700 0.50000000 1.0
