La4B4Ir9Pt

High-Entropy Materials HEA

MP-ID: mp-3294656 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

La4B4Ir9Pt

MP-ID

mp-3294656

Elements

Sites

Density

14.6785

g/cm³

Volume

285.52

Å³

Cell a

11.0718

Cell b

11.0718

Cell c

11.0718

α Angle

29.18

β Angle

29.18

γ Angle

29.18

Space Group

R-3m

Point Group

-3m

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
8.35	10.5929	1.6	(1,1,1)
16.74	5.2965	1.7	(2,2,2)
18.58	4.7766	18.0	(1,0,0)
21.53	4.1280	1.2	(2,1,1)
25.22	3.5310	9.8	(3,3,3)
29.10	3.0684	1.4	(3,2,3)
32.09	2.7894	2.2	(1,0,-1)
33.21	2.6975	13.6	(2,1,0)
33.76	2.6550	11.3	(3,3,4)
33.76	2.6550	22.5	(4,3,3)
33.85	2.6482	27.9	(4,4,4)
36.23	2.4795	31.0	(4,3,4)
36.23	2.4795	15.5	(4,4,3)
36.40	2.4681	5.7	(2,1,3)
36.40	2.4681	11.3	(3,2,1)
37.33	2.4088	100.0	(1,1,-1)
37.66	2.3883	56.2	(2,0,0)
39.92	2.2581	5.0	(1,1,3)
39.92	2.2581	9.9	(3,1,1)
41.24	2.1888	19.4	(3,2,4)
41.24	2.1888	19.4	(4,2,3)
41.24	2.1888	19.4	(4,3,2)
41.40	2.1812	1.1	(4,4,5)
41.40	2.1812	2.2	(5,4,4)

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Energy Properties

Formation Energy/atom

-0.82634

eV/atom

Energy/atom

-38.10892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1089

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

0.6081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4461

smaller = more stable mixing

VEC

6.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294656

Reference Citation

The crystal structure and related material properties of La4B4Ir9Pt were obtained from the Materials Project database (MP-ID: mp-3294656, 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_La4B4Ir9Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07180407
_cell_length_b   11.07180410
_cell_length_c   11.07180577
_cell_angle_alpha   29.18470571
_cell_angle_beta   29.18470598
_cell_angle_gamma   29.18470825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4B4Ir9Pt
_chemical_formula_sum   'La4 B4 Ir9 Pt1'
_cell_volume   285.52144352
_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  0.15122190  0.15122190  0.15122190  1.0
  La  La1  1  0.95015956  0.95015956  0.95015956  1.0
  La  La2  1  0.84877810  0.84877810  0.84877810  1.0
  La  La3  1  0.04984044  0.04984044  0.04984044  1.0
  B  B4  1  0.61831852  0.61831852  0.61831852  1.0
  B  B5  1  0.71673851  0.71673851  0.71673851  1.0
  B  B6  1  0.38168148  0.38168148  0.38168148  1.0
  B  B7  1  0.28326149  0.28326149  0.28326149  1.0
  Ir  Ir8  1  0.40899286  0.89895326  0.40899286  1.0
  Ir  Ir9  1  0.89895326  0.40899286  0.40899286  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir12  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir13  1  0.59100714  0.10104674  0.59100714  1.0
  Ir  Ir14  1  0.59100714  0.59100714  0.10104674  1.0
  Ir  Ir15  1  0.10104674  0.59100714  0.59100714  1.0
  Ir  Ir16  1  0.40899286  0.40899286  0.89895326  1.0
  Pt  Pt17  1  0.50000000  0.50000000  0.50000000  1.0

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