Basic Information
Formula
Ce3Ni13B2
MP-ID
mp-1106339
Elements
3
Sites
18
Density
8.7772
g/cm³
Volume
227.97
ų
Cell a
4.9026
Å
Cell b
4.9026
Å
Cell c
10.9518
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 |
|---|---|---|---|
| 20.92 | 4.2458 | 3.0 | (1,0,-1,0) |
| 24.38 | 3.6506 | 3.2 | (0,0,0,3) |
| 32.34 | 2.7681 | 69.8 | (1,0,-1,3) |
| 32.71 | 2.7380 | 2.3 | (0,0,0,4) |
| 36.66 | 2.4513 | 29.7 | (2,-1,-1,0) |
| 37.60 | 2.3921 | 2.9 | (2,-1,-1,1) |
| 39.15 | 2.3010 | 1.2 | (1,0,-1,4) |
| 40.31 | 2.2374 | 7.8 | (2,-1,-1,2) |
| 41.21 | 2.1904 | 9.9 | (0,0,0,5) |
| 42.59 | 2.1229 | 58.6 | (2,0,-2,0) |
| 43.42 | 2.0841 | 1.8 | (2,0,-2,1) |
| 44.52 | 2.0351 | 100.0 | (2,-1,-1,3) |
| 45.84 | 1.9794 | 6.3 | (2,0,-2,2) |
| 46.66 | 1.9466 | 5.9 | (1,0,-1,5) |
| 49.68 | 1.8352 | 4.7 | (2,0,-2,3) |
| 49.97 | 1.8253 | 15.5 | (0,0,0,6) |
| 54.71 | 1.6777 | 2.0 | (2,0,-2,4) |
| 54.74 | 1.6769 | 2.9 | (1,0,-1,6) |
| 60.76 | 1.5244 | 4.0 | (2,0,-2,5) |
| 63.30 | 1.4691 | 20.0 | (3,-1,-2,3) |
| 63.55 | 1.4640 | 13.7 | (2,-1,-1,6) |
| 66.01 | 1.4153 | 5.2 | (3,0,-3,0) |
| 67.70 | 1.3840 | 15.1 | (2,0,-2,6) |
| 68.47 | 1.3703 | 1.5 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.42257
eV/atom
Energy/atom
-6.32876
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9839
eV/atom
Volume/atom
12.66
ų
c/a Ratio
2.2339
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0367
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.722
Element Family
3d-TM
Solute Fraction
0.278
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7778
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4665
J/mol·K
Ω Parameter
0.3367
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.404%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3036
smaller = more stable mixing
VEC
8.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.404
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7080
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106339
Reference Citation
The crystal structure and related material properties of Ce3Ni13B2 were obtained from the Materials Project database (MP-ID: mp-1106339, 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_Ce3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90264336
_cell_length_b 4.90264330
_cell_length_c 10.95178461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Ni13B2
_chemical_formula_sum 'Ce3 Ni13 B2'
_cell_volume 227.96917243
_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 0.00000000 0.00000000 -0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.66722719 1.0
Ce Ce2 1 0.00000000 0.00000000 0.33277281 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.66666700 0.33333300 0.68150415 1.0
Ni Ni7 1 0.33333300 0.66666700 0.68150415 1.0
Ni Ni8 1 0.33333300 0.66666700 0.31849585 1.0
Ni Ni9 1 0.66666700 0.33333300 0.31849585 1.0
Ni Ni10 1 0.50000000 0.50000000 0.86570459 1.0
Ni Ni11 1 0.50000000 0.00000000 0.86570459 1.0
Ni Ni12 1 0.00000000 0.50000000 0.86570459 1.0
Ni Ni13 1 0.50000000 0.50000000 0.13429541 1.0
Ni Ni14 1 0.50000000 0.00000000 0.13429541 1.0
Ni Ni15 1 0.00000000 0.50000000 0.13429541 1.0
B B16 1 0.66666700 0.33333300 -0.00000000 1.0
B B17 1 0.33333300 0.66666700 -0.00000000 1.0
