CeNi2Pt2Au
High-Entropy Materials HEAMP-ID: mp-3249281 · Space group: Imm2 (#44)
Basic Information
Formula
CeNi2Pt2Au
MP-ID
mp-3249281
Elements
4
Sites
6
Density
14.5413
g/cm³
Volume
96.45
ų
Cell a
5.1244
Å
Cell b
5.1244
Å
Cell c
5.1244
Å
α Angle
120.80
°
β Angle
117.14
°
γ Angle
91.82
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.77 | 4.2765 | 7.6 | (0,1,-1) |
| 21.53 | 4.1277 | 11.8 | (0,1,0) |
| 24.22 | 3.6750 | 1.4 | (1,-1,0) |
| 24.97 | 3.5656 | 17.2 | (1,1,-1) |
| 35.07 | 2.5591 | 10.3 | (0,2,-1) |
| 35.07 | 2.5591 | 30.8 | (1,1,-2) |
| 35.47 | 2.5310 | 30.6 | (1,-1,-1) |
| 40.20 | 2.2431 | 100.0 | (1,-2,1) |
| 41.46 | 2.1781 | 29.9 | (1,0,-2) |
| 41.58 | 2.1719 | 17.9 | (1,2,-2) |
| 41.99 | 2.1516 | 38.8 | (1,2,-1) |
| 42.27 | 2.1383 | 25.7 | (0,2,-2) |
| 43.87 | 2.0639 | 29.0 | (0,2,0) |
| 49.61 | 1.8375 | 2.1 | (2,-2,0) |
| 51.24 | 1.7828 | 1.1 | (2,2,-2) |
| 54.78 | 1.6759 | 3.6 | (0,3,-2) |
| 55.77 | 1.6482 | 2.0 | (0,3,-1) |
| 56.33 | 1.6334 | 1.4 | (1,-3,1) |
| 56.33 | 1.6334 | 4.1 | (3,-1,-1) |
| 60.95 | 1.5200 | 2.1 | (1,-3,2) |
| 60.95 | 1.5200 | 6.3 | (0,2,-3) |
| 62.64 | 1.4830 | 12.1 | (1,3,-3) |
| 63.42 | 1.4666 | 1.9 | (1,-3,0) |
| 63.42 | 1.4666 | 5.6 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
-0.64381
eV/atom
Energy/atom
-35.37122
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.3712
eV/atom
Volume/atom
16.08
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0146
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.5066
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.375%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4544
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249281
Reference Citation
The crystal structure and related material properties of CeNi2Pt2Au were obtained from the Materials Project database (MP-ID: mp-3249281, 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_CeNi2Pt2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12435633
_cell_length_b 5.12435656
_cell_length_c 5.12435634
_cell_angle_alpha 120.80475171
_cell_angle_beta 117.14294154
_cell_angle_gamma 91.81508775
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNi2Pt2Au
_chemical_formula_sum 'Ce1 Ni2 Pt2 Au1'
_cell_volume 96.45344513
_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 0.99717603 0.99717603 0.00000000 1.0
Ni Ni1 1 0.62199118 0.87119648 0.24920630 1.0
Ni Ni2 1 0.62199118 0.37278488 0.75079370 1.0
Pt Pt3 1 0.12513285 0.37470559 0.75042626 1.0
Pt Pt4 1 0.62427933 0.37470559 0.24957374 1.0
Au Au5 1 0.25943143 0.75943143 0.50000000 1.0
