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Yb3Dy15(ErIr6)2

High-Entropy Materials HEA

MP-ID: mp-3297598 · Space group: P1 (#1)

Basic Information

Formula
Yb3Dy15(ErIr6)2
MP-ID
mp-3297598
Elements
4
Sites
32
Density
12.6202
g/cm³
Volume
736.54
ų
Cell a
10.7542
Å
Cell b
10.8105
Å
Cell c
6.3354
Å
α Angle
89.93
°
β Angle
90.22
°
γ Angle
90.00
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.61 7.6244 5.0 (1,1,0)
11.61 7.6239 5.1 (1,-1,0)
16.40 5.4052 11.3 (0,2,0)
16.49 5.3771 12.2 (2,0,0)
23.13 3.8461 14.9 (1,-2,-1)
23.15 3.8421 15.1 (1,2,-1)
23.16 3.8406 17.6 (2,-1,-1)
23.16 3.8397 15.3 (1,2,1)
23.17 3.8387 17.8 (2,1,-1)
23.19 3.8354 15.4 (1,-2,1)
23.24 3.8278 16.8 (2,1,1)
23.25 3.8257 17.1 (2,-1,1)
23.33 3.8122 13.1 (2,2,0)
23.34 3.8120 13.4 (2,-2,0)
28.17 3.1677 11.2 (0,0,2)
29.36 3.0418 10.4 (1,0,-2)
29.37 3.0409 11.2 (0,1,2)
29.39 3.0389 11.0 (0,1,-2)
29.43 3.0354 9.5 (1,0,2)
29.68 3.0103 36.8 (1,-3,-1)
29.71 3.0074 35.9 (1,3,-1)
29.71 3.0073 35.7 (1,3,1)
29.74 3.0042 35.2 (1,-3,1)
29.75 3.0027 36.2 (3,-1,-1)
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Energy Properties

Formation Energy/atom
-0.93295
eV/atom
Energy/atom
-41.10415
eV/atom
Energy above Hull
0.0045
eV/atom
Uncorrected Energy
-41.1042
eV/atom
Volume/atom
23.02
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0038
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 · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1182
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2966
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
0.4834
smaller = more stable mixing
VEC
10.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8066
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297598
Reference Citation

The crystal structure and related material properties of Yb3Dy15(ErIr6)2 were obtained from the Materials Project database (MP-ID: mp-3297598, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Yb3Dy15(ErIr6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.75423068
_cell_length_b   10.81045594
_cell_length_c   6.33543967
_cell_angle_alpha   89.92859291
_cell_angle_beta   90.22377898
_cell_angle_gamma   89.99689137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Dy15(ErIr6)2
_chemical_formula_sum   'Yb3 Dy15 Er2 Ir12'
_cell_volume   736.54022174
_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  0.28782943  0.08601369  0.37905618  1.0
  Yb  Yb1  1  0.29162337  0.91063607  0.87925690  1.0
  Yb  Yb2  1  0.00384747  0.99971674  0.49828351  1.0
  Dy  Dy3  1  0.70817664  0.08789224  0.88383195  1.0
  Dy  Dy4  1  0.71169801  0.91635807  0.38245617  1.0
  Dy  Dy5  1  0.58778520  0.79296146  0.88039420  1.0
  Dy  Dy6  1  0.58426529  0.20755559  0.38030082  1.0
  Dy  Dy7  1  0.41179190  0.79416172  0.38118595  1.0
  Dy  Dy8  1  0.40965019  0.20637388  0.88176038  1.0
  Dy  Dy9  1  0.21016095  0.41387668  0.62201646  1.0
  Dy  Dy10  1  0.21059499  0.58799925  0.12105438  1.0
  Dy  Dy11  1  0.79021512  0.41039082  0.11857938  1.0
  Dy  Dy12  1  0.79024433  0.58674911  0.61879050  1.0
  Dy  Dy13  1  0.91103047  0.70793517  0.11998277  1.0
  Dy  Dy14  1  0.91415627  0.28847818  0.62148388  1.0
  Dy  Dy15  1  0.08610375  0.71085992  0.62057670  1.0
  Dy  Dy16  1  0.08925334  0.29164095  0.12042502  1.0
  Dy  Dy17  1  0.00233620  0.99994619  0.99879989  1.0
  Er  Er18  1  0.50025362  0.50012005  0.99560143  1.0
  Er  Er19  1  0.49942890  0.50048174  0.49576608  1.0
  Ir  Ir20  1  0.84860780  0.15623855  0.24653284  1.0
  Ir  Ir21  1  0.84661118  0.84544993  0.75387703  1.0
  Ir  Ir22  1  0.15126596  0.16125183  0.75505592  1.0
  Ir  Ir23  1  0.14937416  0.83646509  0.24576296  1.0
  Ir  Ir24  1  0.65079507  0.34681574  0.74793209  1.0
  Ir  Ir25  1  0.65029418  0.65416194  0.25090365  1.0
  Ir  Ir26  1  0.34844262  0.35157277  0.24667275  1.0
  Ir  Ir27  1  0.34767143  0.64823009  0.74381389  1.0
  Ir  Ir28  1  0.50350782  0.00052721  0.12670805  1.0
  Ir  Ir29  1  0.50356936  0.99973812  0.62553874  1.0
  Ir  Ir30  1  0.99968002  0.49974041  0.87805653  1.0
  Ir  Ir31  1  0.99973696  0.49966277  0.37954199  1.0
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