La12Ir(PtBr4)3

High-Entropy Materials HEA

MP-ID: mp-3292839 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

La12Ir(PtBr4)3

MP-ID

mp-3292839

Elements

Sites

Density

6.0455

g/cm³

Volume

934.77

Å³

Cell a

10.6606

Cell b

10.6606

Cell c

10.6606

α Angle

109.41

β Angle

109.41

γ Angle

109.41

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
10.14	8.7208	48.1	(1,0,0)
10.17	8.7010	47.4	(1,0,-1)
22.81	3.8983	8.6	(2,1,-1)
22.84	3.8930	8.4	(2,1,-2)
27.08	3.2929	1.1	(3,0,-1)
27.11	3.2887	1.2	(3,-1,-2)
28.99	3.0798	50.0	(2,-2,2)
28.99	3.0798	100.0	(2,2,-2)
30.76	2.9069	3.8	(2,2,-1)
30.80	2.9033	6.7	(3,1,-2)
30.82	2.9011	3.2	(3,-2,-2)
34.06	2.6321	1.4	(2,1,1)
34.17	2.6240	2.3	(4,-1,-2)
37.15	2.4200	2.3	(3,1,0)
37.20	2.4170	9.3	(3,2,-2)
37.23	2.4149	4.6	(3,2,-3)
37.23	2.4149	2.3	(3,-3,-2)
37.25	2.4137	2.0	(4,0,-3)
37.26	2.4132	2.3	(4,-1,-3)
41.42	2.1802	54.1	(4,0,0)
41.51	2.1753	54.0	(4,0,-4)
42.76	2.1148	3.3	(4,1,-1)
42.85	2.1106	3.6	(5,-2,-2)
47.77	1.9039	3.1	(4,1,0)

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Energy Properties

Formation Energy/atom

-1.79086

eV/atom

Energy/atom

-27.60752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6075

eV/atom

Volume/atom

33.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0382

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.6167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8649

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)

aaahfjbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292839

Reference Citation

The crystal structure and related material properties of La12Ir(PtBr4)3 were obtained from the Materials Project database (MP-ID: mp-3292839, 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(PtBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.66056862
_cell_length_b   10.66056796
_cell_length_c   10.66056878
_cell_angle_alpha   109.40967547
_cell_angle_beta   109.40967367
_cell_angle_gamma   109.40967535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ir(PtBr4)3
_chemical_formula_sum   'La12 Ir1 Pt3 Br12'
_cell_volume   934.77025021
_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  0.26544577  0.75000000  0.23455423  1.0
  La  La1  1  0.48630067  0.75000000  0.01369933  1.0
  La  La2  1  0.23727910  0.47071386  0.48158799  1.0
  La  La3  1  0.01841201  0.02928614  0.26272090  1.0
  La  La4  1  0.23455423  0.26544577  0.75000000  1.0
  La  La5  1  0.01369933  0.48630067  0.75000000  1.0
  La  La6  1  0.48158799  0.23727910  0.47071386  1.0
  La  La7  1  0.26272090  0.01841201  0.02928614  1.0
  La  La8  1  0.75000000  0.23455423  0.26544577  1.0
  La  La9  1  0.75000000  0.01369933  0.48630067  1.0
  La  La10  1  0.47071386  0.48158799  0.23727910  1.0
  La  La11  1  0.02928614  0.26272090  0.01841201  1.0
  Ir  Ir12  1  0.25000000  0.25000000  0.25000000  1.0
  Pt  Pt13  1  0.50018449  0.99981551  0.25000000  1.0
  Pt  Pt14  1  0.25000000  0.50018449  0.99981551  1.0
  Pt  Pt15  1  0.99981551  0.25000000  0.50018449  1.0
  Br  Br16  1  0.25000000  0.99430902  0.50569098  1.0
  Br  Br17  1  0.51015529  0.50619090  0.75558464  1.0
  Br  Br18  1  0.25000000  0.75427335  0.74572665  1.0
  Br  Br19  1  0.98984471  0.74441536  0.99380910  1.0
  Br  Br20  1  0.99430902  0.50569098  0.25000000  1.0
  Br  Br21  1  0.74441536  0.99380910  0.98984471  1.0
  Br  Br22  1  0.75427335  0.74572665  0.25000000  1.0
  Br  Br23  1  0.50619090  0.75558464  0.51015529  1.0
  Br  Br24  1  0.50569098  0.25000000  0.99430902  1.0
  Br  Br25  1  0.75558464  0.51015529  0.50619090  1.0
  Br  Br26  1  0.74572665  0.25000000  0.75427335  1.0
  Br  Br27  1  0.99380910  0.98984471  0.74441536  1.0

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