LiLa8(IrRh)3

高熵材料 HEA

MP-ID: mp-3295806 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

LiLa8(IrRh)3

MP-ID

mp-3295806

Elements

Sites

Density

8.5276

g/cm³

Volume

390.14

Å³

Cell a

7.7082

Cell b

7.7082

Cell c

7.7082

α Angle

69.84

β Angle

69.84

γ Angle

69.84

Space Group

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
12.66	6.9945	9.6	(1,0,0)
15.32	5.7840	21.8	(1,1,1)
15.45	5.7350	15.8	(1,1,0)
20.12	4.4127	75.9	(1,0,-1)
23.58	3.7727	3.6	(2,1,1)
23.58	3.7727	1.8	(1,2,1)
23.84	3.7321	1.4	(1,1,-1)
25.39	3.5083	24.2	(2,1,0)
25.39	3.5083	1.4	(0,2,1)
25.47	3.4973	7.4	(2,0,0)
28.24	3.1599	17.4	(2,2,1)
30.92	2.8920	54.1	(2,2,2)
31.19	2.8675	7.0	(2,2,0)
31.39	2.8496	19.7	(2,0,-1)
31.39	2.8496	35.9	(2,-1,0)
32.67	2.7408	26.7	(2,1,-1)
32.67	2.7408	53.3	(2,-1,1)
34.92	2.5691	3.7	(3,1,1)
35.23	2.5477	48.7	(1,1,-2)
35.23	2.5477	97.4	(2,-1,-1)
37.17	2.4188	100.0	(3,2,1)
37.17	2.4188	50.0	(1,3,2)
37.40	2.4044	8.4	(3,1,0)
37.40	2.4044	17.7	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.73198

eV/atom

Energy/atom

-32.05409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0541

eV/atom

Volume/atom

26.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0237

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.533

Element Family

Lanthanide

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.3917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5663

smaller = more stable mixing

VEC

5.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.899

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295806

Reference Citation

The crystal structure and related material properties of LiLa8(IrRh)3 were obtained from the Materials Project database (MP-ID: mp-3295806, 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(IrRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70822503
_cell_length_b   7.70822352
_cell_length_c   7.70822456
_cell_angle_alpha   69.84430596
_cell_angle_beta   69.84430361
_cell_angle_gamma   69.84428923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa8(IrRh)3
_chemical_formula_sum   'Li1 La8 Ir3 Rh3'
_cell_volume   390.14062628
_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  0.00199599  0.00199599  0.00199599  1.0
  La  La1  1  0.81153131  0.81153131  0.81153131  1.0
  La  La2  1  0.18644773  0.18644773  0.18644773  1.0
  La  La3  1  0.13771630  0.38219988  0.68457908  1.0
  La  La4  1  0.68457908  0.13771630  0.38219988  1.0
  La  La5  1  0.38219988  0.68457908  0.13771630  1.0
  La  La6  1  0.85941858  0.62128256  0.31427685  1.0
  La  La7  1  0.31427685  0.85941858  0.62128256  1.0
  La  La8  1  0.62128256  0.31427685  0.85941858  1.0
  Ir  Ir9  1  0.05199525  0.81433484  0.42689762  1.0
  Ir  Ir10  1  0.42689762  0.05199525  0.81433484  1.0
  Ir  Ir11  1  0.81433484  0.42689762  0.05199525  1.0
  Rh  Rh12  1  0.94828537  0.18905074  0.56998788  1.0
  Rh  Rh13  1  0.56998788  0.94828537  0.18905074  1.0
  Rh  Rh14  1  0.18905074  0.56998788  0.94828537  1.0

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