La3Dy(B2Ir5)2

High-Entropy Materials HEA

MP-ID: mp-3294593 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

La3Dy(B2Ir5)2

MP-ID

mp-3294593

Elements

Sites

Density

15.0550

g/cm³

Volume

280.67

Å³

Cell a

11.1212

Cell b

11.1212

Cell c

11.1212

α Angle

28.71

β Angle

28.71

γ Angle

28.71

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.30	10.6556	4.0	(1,1,1)
16.64	5.3278	2.9	(2,2,2)
18.79	4.7237	15.0	(1,0,0)
18.79	4.7237	7.5	(0,0,1)
21.68	4.0997	3.0	(2,1,1)
25.07	3.5519	14.6	(3,3,3)
29.14	3.0647	2.7	(3,2,3)
29.14	3.0647	1.4	(3,3,2)
32.47	2.7575	2.6	(1,0,-1)
32.47	2.7575	1.3	(0,1,-1)
33.57	2.6695	6.0	(2,0,1)
33.57	2.6695	12.1	(2,1,0)
33.64	2.6639	40.5	(4,4,4)
33.74	2.6566	18.1	(3,3,4)
33.74	2.6566	36.1	(4,3,3)
36.18	2.4826	48.5	(4,3,4)
36.18	2.4826	24.2	(4,4,3)
36.70	2.4489	16.1	(3,1,2)
36.70	2.4489	8.0	(3,2,1)
37.78	2.3814	100.0	(1,-1,1)
37.78	2.3814	50.0	(1,1,-1)
38.10	2.3618	83.9	(2,0,0)
39.38	2.2881	1.1	(2,0,2)
40.32	2.2371	7.3	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.80448

eV/atom

Energy/atom

-38.25976

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2598

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

0.8270

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4313

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294593

Reference Citation

The crystal structure and related material properties of La3Dy(B2Ir5)2 were obtained from the Materials Project database (MP-ID: mp-3294593, 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_La3Dy(B2Ir5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12116657
_cell_length_b   11.12116649
_cell_length_c   11.12116738
_cell_angle_alpha   28.71229631
_cell_angle_beta   28.71229731
_cell_angle_gamma   28.71230384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Dy(B2Ir5)2
_chemical_formula_sum   'La3 Dy1 B4 Ir10'
_cell_volume   280.66798379
_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
  La  La0  1  0.15079444  0.15079444  0.15079444  1.0
  La  La1  1  0.94993380  0.94993380  0.94993380  1.0
  La  La2  1  0.84827979  0.84827979  0.84827979  1.0
  Dy  Dy3  1  0.04934963  0.04934963  0.04934963  1.0
  B  B4  1  0.61869883  0.61869883  0.61869883  1.0
  B  B5  1  0.71640905  0.71640905  0.71640905  1.0
  B  B6  1  0.38171996  0.38171996  0.38171996  1.0
  B  B7  1  0.28429928  0.28429928  0.28429928  1.0
  Ir  Ir8  1  0.40852994  0.89836510  0.40852994  1.0
  Ir  Ir9  1  0.89836510  0.40852994  0.40852994  1.0
  Ir  Ir10  1  0.50093434  0.50093434  0.00055585  1.0
  Ir  Ir11  1  0.50093434  0.00055585  0.50093434  1.0
  Ir  Ir12  1  0.00055585  0.50093434  0.50093434  1.0
  Ir  Ir13  1  0.49989214  0.49989214  0.49989214  1.0
  Ir  Ir14  1  0.59079357  0.10118543  0.59079357  1.0
  Ir  Ir15  1  0.59079357  0.59079357  0.10118543  1.0
  Ir  Ir16  1  0.10118543  0.59079357  0.59079357  1.0
  Ir  Ir17  1  0.40852994  0.40852994  0.89836510  1.0

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