Ce2Zn4IrRh
高熵材料 HEAMP-ID: mp-3250893 · Space group: Amm2 (#38)
Basic Information
Formula
Ce2Zn4IrRh
MP-ID
mp-3250893
Elements
4
Sites
8
Density
9.3826
g/cm³
Volume
148.13
ų
Cell a
5.0288
Å
Cell b
5.0288
Å
Cell c
8.0947
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
133.64
°
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 |
|---|---|---|---|
| 10.93 | 8.0947 | 16.6 | (0,0,1) |
| 19.20 | 4.6229 | 18.8 | (1,-1,0) |
| 21.96 | 4.0474 | 60.7 | (0,0,2) |
| 22.14 | 4.0144 | 7.9 | (1,-1,1) |
| 24.46 | 3.6390 | 14.8 | (0,1,0) |
| 24.46 | 3.6390 | 14.8 | (1,0,0) |
| 26.86 | 3.3190 | 10.3 | (0,1,1) |
| 26.86 | 3.3190 | 10.3 | (1,0,1) |
| 33.10 | 2.7061 | 100.0 | (0,1,2) |
| 33.10 | 2.7061 | 100.0 | (1,0,2) |
| 33.20 | 2.6982 | 1.6 | (0,0,3) |
| 36.97 | 2.4318 | 5.1 | (1,-2,0) |
| 36.97 | 2.4318 | 5.1 | (2,-1,0) |
| 38.64 | 2.3303 | 17.6 | (1,-1,3) |
| 38.66 | 2.3290 | 67.1 | (1,-2,1) |
| 38.66 | 2.3290 | 67.1 | (2,-1,1) |
| 38.97 | 2.3115 | 1.7 | (2,-2,0) |
| 40.59 | 2.2226 | 79.3 | (2,-2,1) |
| 41.67 | 2.1674 | 49.0 | (1,0,3) |
| 43.41 | 2.0845 | 25.2 | (1,-2,2) |
| 43.41 | 2.0845 | 25.2 | (2,-1,2) |
| 44.79 | 2.0237 | 48.5 | (0,0,4) |
| 45.17 | 2.0072 | 21.1 | (2,-2,2) |
| 45.85 | 1.9793 | 62.4 | (1,1,0) |
Energy Properties
Formation Energy/atom
-0.59926
eV/atom
Energy/atom
-22.32666
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3267
eV/atom
Volume/atom
18.52
ų
c/a Ratio
1.6097
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
0.4666
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3968
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.703
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-3250893
Reference Citation
The crystal structure and related material properties of Ce2Zn4IrRh were obtained from the Materials Project database (MP-ID: mp-3250893, 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_Ce2Zn4IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02878863
_cell_length_b 5.02879022
_cell_length_c 8.09469419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.64457359
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Zn4IrRh
_chemical_formula_sum 'Ce2 Zn4 Ir1 Rh1'
_cell_volume 148.13135653
_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 0.06133539 0.93866461 0.25000100 1.0
Ce Ce1 1 0.93317025 0.06682975 0.75000000 1.0
Zn Zn2 1 0.34977615 0.65022485 0.04009429 1.0
Zn Zn3 1 0.34977615 0.65022485 0.45990671 1.0
Zn Zn4 1 0.64949772 0.35050328 0.53821451 1.0
Zn Zn5 1 0.64949772 0.35050328 0.96178649 1.0
Ir Ir6 1 0.21083331 0.78916769 0.75000000 1.0
Rh Rh7 1 0.79611532 0.20388568 0.25000100 1.0
