Ce2Zn4IrRu
高熵材料 HEAMP-ID: mp-3251023 · Space group: Amm2 (#38)
Basic Information
Formula
Ce2Zn4IrRu
MP-ID
mp-3251023
Elements
4
Sites
8
Density
9.3581
g/cm³
Volume
148.19
ų
Cell a
4.9972
Å
Cell b
4.9972
Å
Cell c
8.2781
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
134.20
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.69 | 8.2781 | 9.1 | (0,0,1) |
| 19.28 | 4.6033 | 7.0 | (1,-1,0) |
| 21.47 | 4.1390 | 29.1 | (0,0,2) |
| 22.10 | 4.0231 | 5.8 | (1,-1,1) |
| 24.85 | 3.5824 | 14.8 | (1,0,0) |
| 27.12 | 3.2878 | 5.5 | (0,1,1) |
| 27.12 | 3.2878 | 5.5 | (1,0,1) |
| 33.07 | 2.7087 | 100.0 | (1,0,2) |
| 37.33 | 2.4091 | 3.1 | (1,-2,0) |
| 37.33 | 2.4091 | 3.1 | (2,-1,0) |
| 38.02 | 2.3667 | 7.2 | (1,-1,3) |
| 38.94 | 2.3132 | 28.3 | (1,-2,1) |
| 38.94 | 2.3132 | 28.3 | (2,-1,1) |
| 40.69 | 2.2175 | 37.5 | (2,-2,1) |
| 41.30 | 2.1861 | 22.7 | (1,0,3) |
| 43.46 | 2.0821 | 12.1 | (1,-2,2) |
| 43.46 | 2.0821 | 12.1 | (2,-1,2) |
| 43.74 | 2.0695 | 26.4 | (0,0,4) |
| 45.07 | 2.0116 | 10.8 | (2,-2,2) |
| 46.72 | 1.9445 | 28.2 | (1,1,0) |
| 50.28 | 1.8148 | 9.9 | (1,-2,3) |
| 50.28 | 1.8148 | 9.9 | (2,-1,3) |
| 50.96 | 1.7920 | 3.7 | (0,1,4) |
| 50.96 | 1.7920 | 3.7 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.51111
eV/atom
Energy/atom
-22.39955
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3996
eV/atom
Volume/atom
18.52
ų
c/a Ratio
1.6566
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.5208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3819
smaller = more stable mixing
VEC
8.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.819
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251023
Reference Citation
The crystal structure and related material properties of Ce2Zn4IrRu were obtained from the Materials Project database (MP-ID: mp-3251023, 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_Ce2Zn4IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99714952
_cell_length_b 4.99715050
_cell_length_c 8.27806376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.20109871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn4IrRu
_chemical_formula_sum 'Ce2 Zn4 Ir1 Ru1'
_cell_volume 148.19394141
_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 0.05328327 0.94671673 0.25000100 1.0
Ce Ce1 1 0.93383908 0.06616092 0.75000000 1.0
Zn Zn2 1 0.34855098 0.65145002 0.03543979 1.0
Zn Zn3 1 0.34855098 0.65145002 0.46456121 1.0
Zn Zn4 1 0.65020640 0.34979460 0.53487282 1.0
Zn Zn5 1 0.65020640 0.34979460 0.96512818 1.0
Ir Ir6 1 0.21089931 0.78910169 0.75000000 1.0
Ru Ru7 1 0.80446657 0.19553443 0.25000100 1.0
