LiLa(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3250140 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

LiLa(BIr)4

MP-ID

mp-3250140

Elements

Sites

Density

10.8438

g/cm³

Volume

146.69

Å³

Cell a

7.0552

Cell b

6.1214

Cell c

5.4835

α Angle

74.66

β Angle

56.79

γ Angle

48.55

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
16.58	5.3469	5.1	(1,1,0)
19.28	4.6029	5.5	(1,0,1)
19.59	4.5318	100.0	(1,1,1)
25.54	3.4884	1.3	(0,1,-1)
29.98	2.9802	1.8	(0,1,1)
30.80	2.9032	78.2	(1,2,0)
30.80	2.9032	26.1	(2,1,0)
33.52	2.6735	25.4	(2,2,0)
33.91	2.6436	10.2	(1,0,2)
33.91	2.6436	10.2	(1,-1,1)
34.45	2.6032	1.0	(1,2,1)
34.45	2.6032	1.0	(1,0,-1)
35.90	2.5016	50.0	(1,1,2)
35.90	2.5016	50.0	(1,-1,0)
38.96	2.3118	1.0	(1,2,-1)
38.96	2.3118	1.0	(3,2,1)
39.14	2.3015	40.6	(2,0,2)
39.78	2.2659	1.7	(2,2,2)
41.69	2.1665	12.9	(0,2,-1)
41.69	2.1665	38.8	(0,1,-2)
46.16	1.9666	15.3	(2,3,0)
46.16	1.9666	5.1	(3,2,0)
47.59	1.9108	10.0	(1,2,2)
49.93	1.8267	20.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.69910

eV/atom

Energy/atom

-27.79454

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7945

eV/atom

Volume/atom

14.67

Å³

c/a Ratio

0.7772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.5382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4387

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.559

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250140

Reference Citation

The crystal structure and related material properties of LiLa(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3250140, 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_LiLa(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05523653
_cell_length_b   6.12139190
_cell_length_c   5.48346730
_cell_angle_alpha   74.65671315
_cell_angle_beta   56.79467374
_cell_angle_gamma   48.54860502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa(BIr)4
_chemical_formula_sum   'Li1 La1 B4 Ir4'
_cell_volume   146.69493135
_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  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.82534060  0.17465940  0.82534060  1.0
  B  B3  1  0.06926811  0.43073189  0.06926811  1.0
  B  B4  1  0.17465940  0.82534060  0.17465940  1.0
  B  B5  1  0.43073189  0.06926811  0.43073189  1.0
  Ir  Ir6  1  0.13330682  0.13330682  0.86669318  1.0
  Ir  Ir7  1  0.37833925  0.37833925  0.12166075  1.0
  Ir  Ir8  1  0.12166075  0.12166075  0.37833925  1.0
  Ir  Ir9  1  0.86669318  0.86669318  0.13330682  1.0

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