Y16Zr4Ir7Rh5
高熵材料 HEAMP-ID: mp-3295570 · Space group: C2 (#5)
Basic Information
Formula
Y16Zr4Ir7Rh5
MP-ID
mp-3295570
Elements
4
Sites
32
Density
8.2577
g/cm³
Volume
733.47
ų
Cell a
10.8307
Å
Cell b
10.8307
Å
Cell c
6.2527
Å
α Angle
90.07
°
β Angle
90.07
°
γ Angle
89.99
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.16 | 10.8307 | 7.4 | (1,0,0) |
| 11.55 | 7.6590 | 5.1 | (1,1,0) |
| 11.56 | 7.6579 | 17.2 | (1,-1,0) |
| 14.16 | 6.2527 | 1.2 | (0,0,1) |
| 16.36 | 5.4181 | 1.8 | (1,0,-1) |
| 16.37 | 5.4153 | 7.9 | (2,0,0) |
| 16.38 | 5.4121 | 1.7 | (1,0,1) |
| 18.32 | 4.8439 | 1.4 | (2,1,0) |
| 18.32 | 4.8433 | 1.4 | (2,-1,0) |
| 18.32 | 4.8433 | 1.4 | (1,-1,1) |
| 23.21 | 3.8325 | 72.6 | (2,1,-1) |
| 23.22 | 3.8300 | 67.8 | (2,-1,-1) |
| 23.23 | 3.8295 | 3.0 | (2,2,0) |
| 23.23 | 3.8289 | 8.4 | (2,-2,0) |
| 23.24 | 3.8279 | 66.4 | (2,-1,1) |
| 23.25 | 3.8261 | 71.2 | (2,1,1) |
| 26.02 | 3.4251 | 18.0 | (3,1,0) |
| 26.02 | 3.4248 | 13.7 | (3,-1,0) |
| 28.55 | 3.1264 | 33.1 | (0,0,2) |
| 29.72 | 3.0060 | 26.7 | (3,1,-1) |
| 29.73 | 3.0048 | 29.9 | (3,-1,-1) |
| 29.73 | 3.0047 | 12.1 | (1,0,-2) |
| 29.75 | 3.0027 | 36.3 | (3,-1,1) |
| 29.75 | 3.0027 | 6.0 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.84080
eV/atom
Energy/atom
-29.06622
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0662
eV/atom
Volume/atom
22.92
ų
c/a Ratio
0.5773
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0290
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2290
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2180
J/mol·K
Ω Parameter
0.4002
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.922%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4818
smaller = more stable mixing
VEC
5.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.979
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8865
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295570
Reference Citation
The crystal structure and related material properties of Y16Zr4Ir7Rh5 were obtained from the Materials Project database (MP-ID: mp-3295570, 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_Y16Zr4Ir7Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83067265
_cell_length_b 10.83067265
_cell_length_c 6.25272571
_cell_angle_alpha 90.07310976
_cell_angle_beta 90.07310976
_cell_angle_gamma 89.99112575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y16Zr4Ir7Rh5
_chemical_formula_sum 'Y16 Zr4 Ir7 Rh5'
_cell_volume 733.46522019
_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
Y Y0 1 0.28811213 0.08751909 0.37956402 1.0
Y Y1 1 0.28876027 0.91198731 0.87836041 1.0
Y Y2 1 0.71112243 0.08786617 0.87888708 1.0
Y Y3 1 0.71089012 0.91038408 0.37938803 1.0
Y Y4 1 0.58781445 0.78831167 0.87890207 1.0
Y Y5 1 0.58581123 0.21215554 0.37947184 1.0
Y Y6 1 0.41171939 0.78868514 0.37922778 1.0
Y Y7 1 0.41185965 0.21112133 0.87968162 1.0
Y Y8 1 0.21168833 0.41218555 0.62109793 1.0
Y Y9 1 0.21131486 0.58828061 0.12077222 1.0
Y Y10 1 0.78784446 0.41418877 0.12052816 1.0
Y Y11 1 0.78887867 0.58814035 0.62031838 1.0
Y Y12 1 0.91248091 0.71188787 0.12043598 1.0
Y Y13 1 0.91213383 0.28887757 0.62111292 1.0
Y Y14 1 0.08801269 0.71123973 0.62163959 1.0
Y Y15 1 0.08961592 0.28910988 0.12061197 1.0
Zr Zr16 1 0.00025729 0.99920552 0.50016623 1.0
Zr Zr17 1 0.00079448 0.99974271 0.99983377 1.0
Zr Zr18 1 0.49954540 0.49992802 0.99980361 1.0
Zr Zr19 1 0.50007198 0.50045460 0.50019639 1.0
Ir Ir20 1 0.85595636 0.85664686 0.74990207 1.0
Ir Ir21 1 0.14335314 0.14404364 0.75009793 1.0
Ir Ir22 1 0.14431315 0.85568685 0.25000000 1.0
Ir Ir23 1 0.64463676 0.35536324 0.75000000 1.0
Ir Ir24 1 0.64413846 0.64441941 0.24990312 1.0
Ir Ir25 1 0.35558059 0.35586154 0.25009688 1.0
Ir Ir26 1 0.35578400 0.64421600 0.75000000 1.0
Rh Rh27 1 0.85639238 0.14360762 0.25000000 1.0
Rh Rh28 1 0.50088721 0.00009974 0.12597287 1.0
Rh Rh29 1 0.50048480 0.00015560 0.62504178 1.0
Rh Rh30 1 0.99984440 0.49951520 0.87495822 1.0
Rh Rh31 1 0.99990026 0.49911279 0.37402713 1.0
