La12Ir(PtI4)3

High-Entropy Materials HEA

MP-ID: mp-3296867 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

La12Ir(PtI4)3

MP-ID

mp-3296867

Elements

Sites

Density

6.3788

g/cm³

Volume

1,032.74

Å³

Cell a

11.0488

Cell b

11.0225

Cell c

11.0225

α Angle

109.42

β Angle

109.52

γ Angle

109.52

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
9.81	9.0132	17.6	(1,0,0)
9.83	8.9971	17.2	(0,1,0)
22.06	4.0294	2.9	(2,1,-1)
22.08	4.0251	2.4	(1,2,-1)
24.17	3.6829	1.8	(3,-1,-1)
24.22	3.6742	5.2	(1,1,1)
26.14	3.4084	1.8	(3,0,-1)
26.18	3.4041	2.0	(2,1,0)
26.20	3.4015	1.2	(1,2,0)
26.21	3.4006	1.4	(0,2,1)
28.03	3.1838	100.0	(2,2,-2)
29.74	3.0044	1.1	(3,0,0)
29.77	3.0014	2.2	(2,2,-1)
29.78	2.9996	1.0	(1,3,-2)
32.93	2.7198	2.0	(4,-1,-1)
33.00	2.7145	1.4	(2,1,1)
33.01	2.7132	2.4	(1,2,1)
33.01	2.7132	1.2	(1,-4,2)
35.95	2.4984	3.1	(3,1,0)
35.97	2.4967	1.7	(2,3,-3)
38.69	2.3275	1.4	(4,1,-2)
38.72	2.3255	1.0	(3,-1,-4)
38.74	2.3242	1.5	(2,3,-1)
40.01	2.2533	11.7	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.52172

eV/atom

Energy/atom

-32.18115

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1812

eV/atom

Volume/atom

36.88

Å³

c/a Ratio

0.9976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

3.0147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002920

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

0.6507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7344

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296867

Reference Citation

The crystal structure and related material properties of La12Ir(PtI4)3 were obtained from the Materials Project database (MP-ID: mp-3296867, 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…

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Raw CIF Data

# generated using pymatgen
data_La12Ir(PtI4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04875865
_cell_length_b   11.02248318
_cell_length_c   11.02248500
_cell_angle_alpha   109.42288065
_cell_angle_beta   109.51951150
_cell_angle_gamma   109.51951288
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ir(PtI4)3
_chemical_formula_sum   'La12 Ir1 Pt3 I12'
_cell_volume   1032.74097089
_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  0.45866366  0.48296670  0.22705655  1.0
  La  La1  1  0.75000000  0.23046960  0.26953040  1.0
  La  La2  1  0.75000000  0.02082023  0.47917977  1.0
  La  La3  1  0.22917977  0.45835953  0.47917977  1.0
  La  La4  1  0.26839389  0.74408985  0.22705655  1.0
  La  La5  1  0.04133634  0.27294345  0.01703330  1.0
  La  La6  1  0.01953040  0.03905881  0.26953040  1.0
  La  La7  1  0.47569596  0.74408985  0.01703330  1.0
  La  La8  1  0.48046960  0.23046960  0.46094119  1.0
  La  La9  1  0.02430404  0.48296670  0.75591015  1.0
  La  La10  1  0.27082023  0.02082023  0.04164047  1.0
  La  La11  1  0.23160611  0.27294345  0.75591015  1.0
  Ir  Ir12  1  0.25000000  0.50000000  0.00000000  1.0
  Pt  Pt13  1  0.25000000  0.24970366  0.25029634  1.0
  Pt  Pt14  1  0.50029634  0.00059368  0.25029634  1.0
  Pt  Pt15  1  0.99970366  0.24970366  0.49940632  1.0
  I  I16  1  0.25000000  0.76029157  0.73970843  1.0
  I  I17  1  0.51951080  0.50951801  0.75962101  1.0
  I  I18  1  0.98048920  0.74037899  0.99048199  1.0
  I  I19  1  0.74010921  0.25010500  0.75962101  1.0
  I  I20  1  0.98970843  0.97941786  0.73970843  1.0
  I  I21  1  0.25000000  0.99115440  0.50884560  1.0
  I  I22  1  0.75884560  0.51768919  0.50884560  1.0
  I  I23  1  0.50999479  0.25010500  0.99048199  1.0
  I  I24  1  0.75989079  0.74037899  0.24989500  1.0
  I  I25  1  0.74115440  0.99115440  0.98231081  1.0
  I  I26  1  0.99000521  0.50951801  0.24989500  1.0
  I  I27  1  0.51029157  0.76029157  0.52058214  1.0

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