Ce(NiSb)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1078924 · Space group: P4/nmm (#129)
Basic Information
Formula
Ce(NiSb)2
MP-ID
mp-1078924
Elements
3
Sites
10
Density
8.3615
g/cm³
Volume
199.00
ų
Cell a
4.5011
Å
Cell b
4.5011
Å
Cell c
9.8226
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
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 |
|---|---|---|---|
| 18.06 | 4.9113 | 3.4 | (0,0,2) |
| 26.87 | 3.3183 | 2.3 | (1,0,2) |
| 27.24 | 3.2742 | 6.9 | (0,0,3) |
| 28.04 | 3.1827 | 15.2 | (1,1,0) |
| 29.50 | 3.0278 | 14.4 | (1,1,1) |
| 33.55 | 2.6709 | 100.0 | (1,1,2) |
| 33.85 | 2.6478 | 70.8 | (1,0,3) |
| 36.59 | 2.4556 | 3.5 | (0,0,4) |
| 40.06 | 2.2505 | 78.2 | (2,0,0) |
| 44.27 | 2.0460 | 1.2 | (2,0,2) |
| 46.72 | 1.9442 | 21.3 | (1,1,4) |
| 49.12 | 1.8547 | 5.6 | (2,0,3) |
| 50.70 | 1.8005 | 19.3 | (1,0,5) |
| 53.43 | 1.7148 | 37.8 | (2,1,3) |
| 54.92 | 1.6717 | 1.2 | (1,1,5) |
| 55.38 | 1.6591 | 4.2 | (2,0,4) |
| 57.95 | 1.5914 | 25.7 | (2,2,0) |
| 60.14 | 1.5385 | 2.4 | (1,0,6) |
| 63.95 | 1.4558 | 15.5 | (1,1,6) |
| 65.18 | 1.4313 | 2.5 | (2,2,3) |
| 65.59 | 1.4234 | 2.7 | (3,1,0) |
| 66.36 | 1.4086 | 3.1 | (3,1,1) |
| 66.51 | 1.4059 | 16.8 | (2,1,5) |
| 68.65 | 1.3671 | 24.0 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.70155
eV/atom
Energy/atom
-5.85259
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.9280
eV/atom
Volume/atom
19.90
ų
c/a Ratio
2.1823
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8726
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3145
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.406%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3497
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.318
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078924
Reference Citation
The crystal structure and related material properties of Ce(NiSb)2 were obtained from the Materials Project database (MP-ID: mp-1078924, 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_Ce(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50104697
_cell_length_b 4.50104697
_cell_length_c 9.82257006
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(NiSb)2
_chemical_formula_sum 'Ce2 Ni4 Sb4'
_cell_volume 198.99960991
_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 0.50000000 0.23889611 1.0
Ce Ce1 1 0.50000000 0.00000000 0.76110389 1.0
Ni Ni2 1 0.00000000 -0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 -0.00000000 1.0
Ni Ni4 1 -0.00000000 0.50000000 0.61958693 1.0
Ni Ni5 1 0.50000000 0.00000000 0.38041307 1.0
Sb Sb6 1 0.00000000 -0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb8 1 -0.00000000 0.50000000 0.87498048 1.0
Sb Sb9 1 0.50000000 0.00000000 0.12501952 1.0
