Y16Tm4Ir11Au
高熵材料 HEAMP-ID: mp-3295239 · Space group: C2 (#5)
Basic Information
Formula
Y16Tm4Ir11Au
MP-ID
mp-3295239
Elements
4
Sites
32
Density
9.6965
g/cm³
Volume
755.15
ų
Cell a
10.8948
Å
Cell b
10.8948
Å
Cell c
6.3621
Å
α Angle
90.03
°
β Angle
90.03
°
γ Angle
89.61
°
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 |
|---|---|---|---|
| 11.45 | 7.7300 | 1.3 | (1,1,0) |
| 11.53 | 7.6775 | 1.5 | (1,-1,0) |
| 16.27 | 5.4473 | 52.2 | (2,0,0) |
| 22.94 | 3.8761 | 45.1 | (2,1,-1) |
| 22.96 | 3.8737 | 43.9 | (2,1,1) |
| 23.01 | 3.8650 | 29.2 | (2,2,0) |
| 23.03 | 3.8620 | 45.5 | (2,-1,-1) |
| 23.03 | 3.8612 | 43.4 | (2,-1,1) |
| 23.17 | 3.8388 | 28.9 | (2,-2,0) |
| 25.81 | 3.4522 | 10.3 | (3,1,0) |
| 25.91 | 3.4381 | 9.4 | (3,-1,0) |
| 28.05 | 3.1811 | 10.4 | (0,0,2) |
| 29.43 | 3.0351 | 19.1 | (3,1,-1) |
| 29.44 | 3.0335 | 13.7 | (3,1,1) |
| 29.53 | 3.0251 | 18.4 | (3,-1,-1) |
| 29.54 | 3.0244 | 15.3 | (3,-1,1) |
| 30.42 | 2.9388 | 1.4 | (1,-1,2) |
| 32.59 | 2.7476 | 28.6 | (2,0,-2) |
| 32.60 | 2.7464 | 28.6 | (2,0,2) |
| 32.72 | 2.7372 | 20.8 | (3,2,-1) |
| 32.73 | 2.7357 | 27.1 | (3,2,1) |
| 32.90 | 2.7226 | 21.0 | (3,-2,-1) |
| 32.90 | 2.7223 | 21.3 | (3,-2,1) |
| 33.61 | 2.6666 | 31.5 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.88659
eV/atom
Energy/atom
-35.01283
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.0128
eV/atom
Volume/atom
23.60
ų
c/a Ratio
0.5840
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001190
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
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
0.4303
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.628%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4887
smaller = more stable mixing
VEC
6.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.111
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295239
Reference Citation
The crystal structure and related material properties of Y16Tm4Ir11Au were obtained from the Materials Project database (MP-ID: mp-3295239, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Y16Tm4Ir11Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89481643
_cell_length_b 10.89481643
_cell_length_c 6.36214486
_cell_angle_alpha 90.02747168
_cell_angle_beta 90.02747168
_cell_angle_gamma 89.60963402
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y16Tm4Ir11Au
_chemical_formula_sum 'Y16 Tm4 Ir11 Au1'
_cell_volume 755.14996901
_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 0.28876614 0.08658446 0.38247650 1.0
Y Y1 1 0.29210488 0.91116297 0.88215562 1.0
Y Y2 1 0.70357539 0.08381580 0.87230309 1.0
Y Y3 1 0.70567681 0.90548608 0.38560352 1.0
Y Y4 1 0.58689710 0.78943257 0.88512751 1.0
Y Y5 1 0.57918283 0.21023206 0.38422106 1.0
Y Y6 1 0.41094063 0.78963699 0.38426733 1.0
Y Y7 1 0.41029305 0.20810040 0.88490031 1.0
Y Y8 1 0.21056743 0.41310290 0.61487249 1.0
Y Y9 1 0.21036301 0.58905937 0.11573267 1.0
Y Y10 1 0.78976794 0.42081717 0.11577894 1.0
Y Y11 1 0.79189960 0.58970695 0.61509969 1.0
Y Y12 1 0.91341554 0.71123386 0.11752350 1.0
Y Y13 1 0.91618420 0.29642461 0.62769691 1.0
Y Y14 1 0.08883703 0.70789512 0.61784438 1.0
Y Y15 1 0.09451392 0.29432319 0.11439648 1.0
Tm Tm16 1 0.00255375 0.99573718 0.50249717 1.0
Tm Tm17 1 0.00426282 0.99744625 0.99750283 1.0
Tm Tm18 1 0.49958572 0.49869918 0.99881523 1.0
Tm Tm19 1 0.50130082 0.50041428 0.50118477 1.0
Ir Ir20 1 0.84951380 0.85139257 0.75063157 1.0
Ir Ir21 1 0.14860743 0.15048620 0.74936843 1.0
Ir Ir22 1 0.15153061 0.84846939 0.25000000 1.0
Ir Ir23 1 0.65307859 0.34692141 0.75000000 1.0
Ir Ir24 1 0.65074870 0.65040635 0.24963625 1.0
Ir Ir25 1 0.34959365 0.34925130 0.25036375 1.0
Ir Ir26 1 0.34924146 0.65075854 0.75000000 1.0
Ir Ir27 1 0.49978977 0.99922460 0.13275283 1.0
Ir Ir28 1 0.49899900 0.99935861 0.62819476 1.0
Ir Ir29 1 0.00064139 0.50100100 0.87180524 1.0
Ir Ir30 1 0.00077540 0.50021023 0.36724717 1.0
Au Au31 1 0.84679259 0.15320741 0.25000000 1.0
