La6YIr3

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

La6YIr3

MP-ID

mp-3296781

Elements

Sites

Density

8.5158

g/cm³

Volume

584.59

Å³

Cell a

10.2117

Cell b

10.2117

Cell c

6.4732

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
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)

Get direct link

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

Å³

c/a Ratio

0.6339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.1517

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003680

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

La-rich Multi-Component

Matrix Element

La · 0.600

Related Tasks

Related computation task IDs (1)

aaahfoxh

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

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_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

Get direct link