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La6YIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296781 · Space group: P6_3mc (#186)

Basic Information

Formula
La6YIr3
MP-ID
mp-3296781
Elements
3
Sites
20
Density
8.5158
g/cm³
Volume
584.59
ų
Cell a
10.2117
Å
Cell b
10.2117
Å
Cell c
6.4732
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.97 5.2235 48.1 (1,0,-1,1)
17.37 5.1059 24.0 (2,-1,-1,0)
20.08 4.4218 6.2 (2,-2,0,0)
20.08 4.4218 3.1 (2,0,-2,0)
24.38 3.6513 18.5 (2,0,-2,1)
27.56 3.2366 15.6 (0,0,0,2)
29.39 3.0395 42.7 (1,0,-1,2)
30.09 2.9700 100.0 (3,-1,-2,1)
30.32 2.9479 42.1 (3,0,-3,0)
32.76 2.7337 15.8 (2,-1,-1,2)
33.40 2.6828 59.5 (3,-3,0,1)
33.40 2.6828 29.8 (3,0,-3,1)
34.34 2.6117 96.0 (2,0,-2,2)
35.15 2.5529 27.4 (2,-4,2,0)
35.15 2.5529 54.9 (4,-2,-2,0)
38.73 2.3252 35.0 (3,-1,-2,2)
39.28 2.2937 15.4 (4,-3,-1,1)
39.28 2.2937 3.1 (4,-1,-3,1)
40.81 2.2109 3.7 (4,-4,0,0)
40.81 2.2109 1.8 (4,0,-4,0)
41.43 2.1794 9.2 (3,-3,0,2)
41.43 2.1794 4.6 (3,0,-3,2)
43.16 2.0963 4.0 (1,0,-1,3)
43.24 2.0922 11.0 (4,-4,0,1)
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Energy Properties

Formation Energy/atom
-0.67362
eV/atom
Energy/atom
-36.25966
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.2597
eV/atom
Volume/atom
29.23
ų
c/a Ratio
0.6339

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
2.1517
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003680
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.3370
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.030%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4975
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.045
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.592
Family
La-rich Multi-Component
Matrix Element
La · 0.600

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296781
Reference Citation

The crystal structure and related material properties of La6YIr3 were obtained from the Materials Project database (MP-ID: mp-3296781, 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_La6YIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21174239
_cell_length_b   10.21174426
_cell_length_c   6.47322888
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6YIr3
_chemical_formula_sum   'La12 Y2 Ir6'
_cell_volume   584.58997029
_cell_formula_units_Z   2
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
  La  La0  1  0.87202209  0.74404318  0.77479081  1.0
  La  La1  1  0.25595682  0.12797791  0.77479081  1.0
  La  La2  1  0.87202209  0.12797791  0.77479081  1.0
  La  La3  1  0.12797791  0.25595682  0.27479081  1.0
  La  La4  1  0.74404318  0.87202209  0.27479081  1.0
  La  La5  1  0.12797791  0.87202209  0.27479081  1.0
  La  La6  1  0.46014157  0.92028514  0.60130750  1.0
  La  La7  1  0.07971486  0.53985843  0.60130750  1.0
  La  La8  1  0.46014157  0.53985843  0.60130750  1.0
  La  La9  1  0.53985843  0.07971486  0.10130750  1.0
  La  La10  1  0.92028514  0.46014157  0.10130750  1.0
  La  La11  1  0.53985843  0.46014157  0.10130750  1.0
  Y  Y12  1  0.66666700  0.33333300  0.55536361  1.0
  Y  Y13  1  0.33333300  0.66666700  0.05536361  1.0
  Ir  Ir14  1  0.18840738  0.37681276  0.84128815  1.0
  Ir  Ir15  1  0.62318724  0.81159262  0.84128815  1.0
  Ir  Ir16  1  0.18840738  0.81159262  0.84128815  1.0
  Ir  Ir17  1  0.81159262  0.62318724  0.34128815  1.0
  Ir  Ir18  1  0.37681276  0.18840738  0.34128815  1.0
  Ir  Ir19  1  0.81159262  0.18840738  0.34128815  1.0
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