Yb3Dy16ErIr12
High-Entropy Materials HEAMP-ID: mp-3292345 · Space group: P1 (#1)
Basic Information
Formula
Yb3Dy16ErIr12
MP-ID
mp-3292345
Elements
4
Sites
32
Density
12.5908
g/cm³
Volume
737.63
ų
Cell a
10.7584
Å
Cell b
10.8123
Å
Cell c
6.3413
Å
α Angle
89.92
°
β Angle
90.24
°
γ Angle
89.98
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 11.60 | 7.6275 | 5.6 | (1,1,0) |
| 11.61 | 7.6250 | 5.6 | (1,-1,0) |
| 16.40 | 5.4061 | 10.7 | (0,2,0) |
| 16.48 | 5.3792 | 11.6 | (2,0,0) |
| 23.11 | 3.8480 | 15.1 | (1,-2,-1) |
| 23.14 | 3.8442 | 15.4 | (1,2,-1) |
| 23.14 | 3.8431 | 17.9 | (2,-1,-1) |
| 23.15 | 3.8417 | 15.6 | (1,2,1) |
| 23.15 | 3.8415 | 18.0 | (2,1,-1) |
| 23.18 | 3.8366 | 15.5 | (1,-2,1) |
| 23.23 | 3.8298 | 16.9 | (2,1,1) |
| 23.24 | 3.8270 | 17.5 | (2,-1,1) |
| 23.32 | 3.8138 | 13.3 | (2,2,0) |
| 23.33 | 3.8125 | 13.6 | (2,-2,0) |
| 28.14 | 3.1706 | 11.0 | (0,0,2) |
| 29.33 | 3.0448 | 10.5 | (1,0,-2) |
| 29.34 | 3.0436 | 11.1 | (0,1,2) |
| 29.37 | 3.0414 | 11.2 | (0,1,-2) |
| 29.40 | 3.0379 | 9.5 | (1,0,2) |
| 29.67 | 3.0114 | 37.2 | (1,-3,-1) |
| 29.69 | 3.0087 | 36.2 | (1,3,-1) |
| 29.70 | 3.0085 | 36.1 | (1,3,1) |
| 29.73 | 3.0049 | 35.7 | (1,-3,1) |
| 29.74 | 3.0043 | 36.5 | (3,-1,-1) |
Energy Properties
Formation Energy/atom
-0.92985
eV/atom
Energy/atom
-41.04030
eV/atom
Energy above Hull
0.0045
eV/atom
Uncorrected Energy
-41.0403
eV/atom
Volume/atom
23.05
ų
c/a Ratio
0.5894
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0446
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.773%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4839
smaller = more stable mixing
VEC
10.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7535
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292345
Reference Citation
The crystal structure and related material properties of Yb3Dy16ErIr12 were obtained from the Materials Project database (MP-ID: mp-3292345, 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…
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Raw CIF Data
# generated using pymatgen
data_Yb3Dy16ErIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75838693
_cell_length_b 10.81226038
_cell_length_c 6.34133826
_cell_angle_alpha 89.92389643
_cell_angle_beta 90.24062858
_cell_angle_gamma 89.98143286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Dy16ErIr12
_chemical_formula_sum 'Yb3 Dy16 Er1 Ir12'
_cell_volume 737.63300095
_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
Yb Yb0 1 0.28776845 0.08581980 0.37950786 1.0
Yb Yb1 1 0.29170934 0.91029639 0.87987595 1.0
Yb Yb2 1 0.00372058 0.99974837 0.49809509 1.0
Dy Dy3 1 0.70847912 0.08818668 0.88481747 1.0
Dy Dy4 1 0.71155098 0.91655777 0.38340066 1.0
Dy Dy5 1 0.58821767 0.79329476 0.88095591 1.0
Dy Dy6 1 0.58412972 0.20745918 0.38095694 1.0
Dy Dy7 1 0.41189267 0.79439458 0.38162335 1.0
Dy Dy8 1 0.40911032 0.20573546 0.88284412 1.0
Dy Dy9 1 0.20986634 0.41389514 0.62147580 1.0
Dy Dy10 1 0.20974263 0.58858678 0.12045326 1.0
Dy Dy11 1 0.79067261 0.40988574 0.11800400 1.0
Dy Dy12 1 0.79071344 0.58658090 0.61802505 1.0
Dy Dy13 1 0.91048954 0.70836946 0.11945789 1.0
Dy Dy14 1 0.91435828 0.28835565 0.62074817 1.0
Dy Dy15 1 0.08597881 0.71100618 0.61981903 1.0
Dy Dy16 1 0.08958180 0.29142497 0.11934912 1.0
Dy Dy17 1 0.00257161 0.99996054 0.99841491 1.0
Dy Dy18 1 0.50008060 0.49997549 0.99561871 1.0
Er Er19 1 0.49964411 0.50048675 0.49575753 1.0
Ir Ir20 1 0.84882403 0.15612544 0.24672784 1.0
Ir Ir21 1 0.84684996 0.84559769 0.75345996 1.0
Ir Ir22 1 0.15151419 0.16071191 0.75468078 1.0
Ir Ir23 1 0.14927283 0.83672982 0.24598810 1.0
Ir Ir24 1 0.65158872 0.34626070 0.74656000 1.0
Ir Ir25 1 0.65057062 0.65521293 0.25256081 1.0
Ir Ir26 1 0.34775057 0.35092068 0.24821408 1.0
Ir Ir27 1 0.34689128 0.64874026 0.74238579 1.0
Ir Ir28 1 0.50349082 0.00056007 0.12745822 1.0
Ir Ir29 1 0.50350448 0.99979484 0.62680907 1.0
Ir Ir30 1 0.99968787 0.49973074 0.87749579 1.0
Ir Ir31 1 0.99977499 0.49959434 0.37845676 1.0
