LiLa8(IrPt2)2

High-Entropy Materials HEA

MP-ID: mp-3292961 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiLa8(IrPt2)2

MP-ID

mp-3292961

Elements

Sites

Density

9.3194

g/cm³

Volume

406.78

Å³

Cell a

7.8192

Cell b

7.8627

Cell c

7.8690

α Angle

69.00

β Angle

68.65

γ Angle

69.40

Space Group

Point Group

Crystal System

Triclinic

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
12.47	7.0985	9.9	(0,1,0)
12.52	7.0684	8.4	(0,0,1)
12.57	7.0425	6.7	(1,0,0)
14.92	5.9375	23.2	(1,1,1)
15.15	5.8486	8.2	(1,0,1)
15.17	5.8389	9.0	(0,1,1)
15.30	5.7905	7.3	(1,1,0)
19.89	4.4635	48.1	(1,-1,0)
19.93	4.4548	45.9	(0,1,-1)
20.08	4.4228	42.2	(1,0,-1)
23.01	3.8651	2.3	(1,1,2)
23.05	3.8579	2.5	(1,2,1)
23.15	3.8426	2.7	(2,1,1)
23.50	3.7852	2.0	(1,-1,1)
23.64	3.7630	1.4	(1,-1,-1)
23.76	3.7447	2.2	(1,1,-1)
24.92	3.5729	17.4	(1,0,2)
24.92	3.5728	17.1	(0,2,1)
25.09	3.5493	1.2	(0,2,0)
25.20	3.5342	1.1	(0,0,2)
25.21	3.5327	19.3	(2,1,0)
27.53	3.2405	4.8	(1,2,2)
27.54	3.2384	5.9	(2,1,2)
27.69	3.2214	6.4	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.98798

eV/atom

Energy/atom

-37.72229

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7223

eV/atom

Volume/atom

27.12

Å³

c/a Ratio

1.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0181

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 · 0.533

Element Family

Lanthanide

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.2488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5728

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292961

Reference Citation

The crystal structure and related material properties of LiLa8(IrPt2)2 were obtained from the Materials Project database (MP-ID: mp-3292961, 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_LiLa8(IrPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81918868
_cell_length_b   7.86267348
_cell_length_c   7.86895491
_cell_angle_alpha   68.99778368
_cell_angle_beta   68.64606307
_cell_angle_gamma   69.39992972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa8(IrPt2)2
_chemical_formula_sum   'Li1 La8 Ir2 Pt4'
_cell_volume   406.77869126
_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
  Li  Li0  1  0.00232450  0.99936417  0.00421497  1.0
  La  La1  1  0.81865735  0.82188213  0.81820905  1.0
  La  La2  1  0.19016906  0.18750185  0.18873144  1.0
  La  La3  1  0.31754425  0.61769425  0.85609281  1.0
  La  La4  1  0.86279913  0.30819887  0.62174253  1.0
  La  La5  1  0.61007268  0.86720874  0.31422098  1.0
  La  La6  1  0.68246414  0.37949451  0.12811464  1.0
  La  La7  1  0.13292435  0.68965501  0.38817131  1.0
  La  La8  1  0.38195445  0.13104804  0.68661449  1.0
  Ir  Ir9  1  0.19426318  0.94386672  0.57068055  1.0
  Ir  Ir10  1  0.57313027  0.18787860  0.94520021  1.0
  Pt  Pt11  1  0.94607873  0.57558182  0.18752290  1.0
  Pt  Pt12  1  0.81367115  0.05063762  0.42437928  1.0
  Pt  Pt13  1  0.42541412  0.81311269  0.05002627  1.0
  Pt  Pt14  1  0.04853264  0.42687398  0.81607856  1.0

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