LiTm9(IrPb3)2

High-Entropy Materials HEA

MP-ID: mp-3294662 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

LiTm9(IrPb3)2

MP-ID

mp-3294662

Elements

Sites

Density

11.3728

g/cm³

Volume

460.66

Å³

Cell a

9.1637

Cell b

9.1637

Cell c

6.3344

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.15	7.9360	13.8	(1,0,-1,0)
17.92	4.9507	3.7	(1,0,-1,1)
22.41	3.9680	10.7	(2,0,-2,0)
23.97	3.7125	5.0	(2,-1,-1,1)
26.51	3.3627	1.5	(2,0,-2,1)
28.18	3.1672	14.4	(0,0,0,2)
29.79	2.9995	5.7	(3,-1,-2,0)
33.04	2.7110	100.0	(3,-1,-2,1)
33.89	2.6453	44.2	(3,0,-3,0)
34.42	2.6054	83.5	(2,-1,-1,2)
36.29	2.4754	1.9	(2,0,-2,2)
39.33	2.2909	2.8	(4,-2,-2,0)
41.46	2.1779	12.2	(3,-1,-2,2)
41.94	2.1544	7.0	(4,-2,-2,1)
43.53	2.0791	7.2	(4,-1,-3,1)
43.53	2.0791	14.4	(4,-3,-1,1)
45.73	1.9840	1.8	(4,0,-4,0)
45.73	1.9840	3.6	(4,-4,0,0)
49.08	1.8562	16.3	(4,-2,-2,2)
50.10	1.8206	2.5	(5,-2,-3,0)
50.49	1.8075	3.3	(4,-1,-3,2)
52.28	1.7498	4.4	(5,-2,-3,1)
52.28	1.7498	2.2	(3,-5,2,1)
52.87	1.7318	9.8	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.73126

eV/atom

Energy/atom

-43.00379

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.0038

eV/atom

Volume/atom

25.59

Å³

c/a Ratio

0.6913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2721

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

6.8916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5386

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294662

Reference Citation

The crystal structure and related material properties of LiTm9(IrPb3)2 were obtained from the Materials Project database (MP-ID: mp-3294662, 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_LiTm9(IrPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16368550
_cell_length_b   9.16368497
_cell_length_c   6.33444059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTm9(IrPb3)2
_chemical_formula_sum   'Li1 Tm9 Ir2 Pb6'
_cell_volume   460.65865220
_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  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm1  1  0.75743250  0.75820572  0.25117050  1.0
  Tm  Tm2  1  0.00077322  0.75820572  0.74882950  1.0
  Tm  Tm3  1  0.24179428  0.99922678  0.25117050  1.0
  Tm  Tm4  1  0.24179428  0.24256750  0.74882950  1.0
  Tm  Tm5  1  0.00077322  0.24256750  0.25117050  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.75743250  0.99922678  0.74882950  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir10  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40229112  0.99713778  0.74812644  1.0
  Pb  Pb13  1  0.59484666  0.99713778  0.25187356  1.0
  Pb  Pb14  1  0.40229112  0.40515334  0.25187356  1.0
  Pb  Pb15  1  0.00286222  0.59770888  0.25187356  1.0
  Pb  Pb16  1  0.00286222  0.40515334  0.74812644  1.0
  Pb  Pb17  1  0.59484666  0.59770888  0.74812644  1.0

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