La12Ir(AuI4)3

High-Entropy Materials HEA

MP-ID: mp-3294311 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

La12Ir(AuI4)3

MP-ID

mp-3294311

Elements

Sites

Density

6.2473

g/cm³

Volume

1,055.98

Å³

Cell a

11.0743

Cell b

11.0743

Cell c

11.0743

α Angle

109.20

β Angle

109.20

γ Angle

109.20

Space Group

R32

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
9.70	9.1174	17.8	(1,0,0)
9.80	9.0268	15.4	(1,0,-1)
21.84	4.0692	3.4	(2,1,-1)
21.97	4.0449	2.3	(2,1,-2)
23.78	3.7411	1.8	(1,1,1)
24.11	3.6913	5.1	(3,-1,-1)
25.78	3.4560	1.4	(2,1,0)
25.97	3.4313	1.7	(3,0,-1)
26.12	3.4118	1.8	(3,-1,-2)
27.82	3.2074	100.0	(2,2,-2)
29.39	3.0391	1.0	(2,2,-1)
29.56	3.0222	2.2	(3,1,-2)
29.66	3.0122	1.3	(3,-2,-2)
32.42	2.7617	1.8	(2,1,1)
32.79	2.7315	2.0	(4,-1,-1)
32.88	2.7241	2.2	(4,-1,-2)
35.41	2.5346	1.0	(3,1,0)
35.61	2.5209	3.7	(3,2,-2)
35.76	2.5112	1.4	(3,-2,-3)
38.20	2.3557	1.1	(3,2,-1)
38.52	2.3369	1.1	(4,1,-3)
39.54	2.2794	36.0	(4,0,0)
39.95	2.2567	35.4	(4,0,-4)
40.83	2.2100	1.2	(4,1,-1)

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Energy Properties

Formation Energy/atom

-1.40322

eV/atom

Energy/atom

-31.96593

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9659

eV/atom

Volume/atom

37.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

4.2954

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

0.6397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7517

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.943

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294311

Reference Citation

The crystal structure and related material properties of La12Ir(AuI4)3 were obtained from the Materials Project database (MP-ID: mp-3294311, 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_La12Ir(AuI4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07427799
_cell_length_b   11.07427769
_cell_length_c   11.07427796
_cell_angle_alpha   109.19705323
_cell_angle_beta   109.19705210
_cell_angle_gamma   109.19705609
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ir(AuI4)3
_chemical_formula_sum   'La12 Ir1 Au3 I12'
_cell_volume   1055.98006149
_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  0.46153587  0.47440977  0.23639696  1.0
  La  La1  1  0.75000000  0.23414183  0.26585817  1.0
  La  La2  1  0.75000000  0.01777711  0.48222289  1.0
  La  La3  1  0.23639696  0.46153587  0.47440977  1.0
  La  La4  1  0.26585817  0.75000000  0.23414183  1.0
  La  La5  1  0.03846413  0.26360304  0.02559023  1.0
  La  La6  1  0.02559023  0.03846413  0.26360304  1.0
  La  La7  1  0.48222289  0.75000000  0.01777711  1.0
  La  La8  1  0.47440977  0.23639696  0.46153587  1.0
  La  La9  1  0.01777711  0.48222289  0.75000000  1.0
  La  La10  1  0.26360304  0.02559023  0.03846413  1.0
  La  La11  1  0.23414183  0.26585817  0.75000000  1.0
  Ir  Ir12  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au13  1  0.49848032  0.00151968  0.25000000  1.0
  Au  Au14  1  0.00151968  0.25000000  0.49848032  1.0
  Au  Au15  1  0.25000000  0.49848032  0.00151968  1.0
  I  I16  1  0.25000000  0.75750745  0.74249255  1.0
  I  I17  1  0.51775784  0.50969551  0.75977146  1.0
  I  I18  1  0.98224216  0.74022854  0.99030449  1.0
  I  I19  1  0.74249255  0.25000000  0.75750745  1.0
  I  I20  1  0.99030449  0.98224216  0.74022854  1.0
  I  I21  1  0.25000000  0.99068705  0.50931295  1.0
  I  I22  1  0.75977146  0.51775784  0.50969551  1.0
  I  I23  1  0.50931295  0.25000000  0.99068705  1.0
  I  I24  1  0.75750745  0.74249255  0.25000000  1.0
  I  I25  1  0.74022854  0.99030449  0.98224216  1.0
  I  I26  1  0.99068705  0.50931295  0.25000000  1.0
  I  I27  1  0.50969551  0.75977146  0.51775784  1.0

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