La3Th(Ga3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3296333 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

La3Th(Ga3Ir)6

MP-ID

mp-3296333

Elements

Sites

Density

10.4613

g/cm³

Volume

485.25

Å³

Cell a

7.6316

Cell b

7.6325

Cell c

9.5925

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

Point Group

Crystal System

Monoclinic

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
9.22	9.5925	5.1	(0,0,0,1)
13.36	6.6286	1.4	(0,1,-1,0)
13.36	6.6278	3.0	(1,0,-1,0)
13.42	6.6001	3.1	(1,-1,0,0)
16.25	5.4533	2.8	(0,1,-1,1)
16.26	5.4529	2.0	(1,0,-1,1)
16.30	5.4374	1.9	(1,-1,0,1)
18.50	4.7963	41.4	(0,0,0,2)
22.89	3.8856	1.7	(1,0,-1,2)
22.92	3.8800	1.7	(1,-1,0,2)
23.21	3.8322	21.5	(1,1,-2,0)
23.31	3.8162	20.6	(1,-2,1,0)
23.31	3.8158	20.8	(2,-1,-1,0)
25.02	3.5588	8.6	(1,1,-2,1)
25.11	3.5459	9.2	(1,-2,1,1)
25.12	3.5456	9.3	(2,-1,-1,1)
26.90	3.3139	2.6	(2,0,-2,0)
27.02	3.3001	7.2	(2,-2,0,0)
28.49	3.1326	11.1	(0,2,-2,1)
28.50	3.1323	7.8	(2,0,-2,1)
29.84	2.9939	65.3	(1,1,-2,2)
29.92	2.9863	67.8	(1,-2,1,2)
29.92	2.9861	67.2	(2,-1,-1,2)
31.05	2.8799	1.7	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-0.74778

eV/atom

Energy/atom

-25.13477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1348

eV/atom

Volume/atom

17.33

Å³

c/a Ratio

1.2569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.5142

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3095

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.489

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296333

Reference Citation

The crystal structure and related material properties of La3Th(Ga3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3296333, 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_La3Th(Ga3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63161422
_cell_length_b   7.63244968
_cell_length_c   9.59251342
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71850876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Th(Ga3Ir)6
_chemical_formula_sum   'La3 Th1 Ga18 Ir6'
_cell_volume   485.25308265
_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  0.00113535  0.33025520  0.75000000  1.0
  La  La1  1  0.66952717  0.99834132  0.25000000  1.0
  La  La2  1  0.33135628  0.00226741  0.75000000  1.0
  Th  Th3  1  0.99911385  0.66948117  0.25000000  1.0
  Ga  Ga4  1  0.13385499  0.13327878  0.25000000  1.0
  Ga  Ga5  1  0.86701741  0.86759831  0.75000000  1.0
  Ga  Ga6  1  0.00421743  0.33271170  0.07640789  1.0
  Ga  Ga7  1  0.99524608  0.66550531  0.92315509  1.0
  Ga  Ga8  1  0.99524608  0.66550531  0.57684491  1.0
  Ga  Ga9  1  0.33671213  0.00617810  0.42346467  1.0
  Ga  Ga10  1  0.00421743  0.33271170  0.42359211  1.0
  Ga  Ga11  1  0.66547174  0.99498680  0.57526734  1.0
  Ga  Ga12  1  0.66547174  0.99498680  0.92473266  1.0
  Ga  Ga13  1  0.33671213  0.00617810  0.07653533  1.0
  Ga  Ga14  1  0.33682404  0.33691821  0.55829333  1.0
  Ga  Ga15  1  0.66188263  0.66336136  0.43903920  1.0
  Ga  Ga16  1  0.66188263  0.66336136  0.06096080  1.0
  Ga  Ga17  1  0.33682404  0.33691821  0.94170667  1.0
  Ga  Ga18  1  0.33839526  0.54121623  0.25000000  1.0
  Ga  Ga19  1  0.66053058  0.45831625  0.75000000  1.0
  Ga  Ga20  1  0.54190242  0.33992543  0.25000000  1.0
  Ga  Ga21  1  0.45710045  0.66094371  0.75000000  1.0
  Ir  Ir22  1  0.67232234  0.33157688  0.00197635  1.0
  Ir  Ir23  1  0.32750892  0.67034165  0.00215473  1.0
  Ir  Ir24  1  0.32750892  0.67034165  0.49784527  1.0
  Ir  Ir25  1  0.67232234  0.33157688  0.49802365  1.0
  Ir  Ir26  1  0.99985131  0.99760759  0.00236517  1.0
  Ir  Ir27  1  0.99985131  0.99760759  0.49763483  1.0

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