LaTh(Ga2Ir3)2

High-Entropy Materials HEA

MP-ID: mp-3252853 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LaTh(Ga2Ir3)2

MP-ID

mp-3252853

Elements

Sites

Density

14.2449

g/cm³

Volume

210.19

Å³

Cell a

6.8085

Cell b

6.8085

Cell c

6.8085

α Angle

131.24

β Angle

111.35

γ Angle

88.67

Space Group

Imm2

Point Group

mm2

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
14.69	6.0300	7.1	(1,0,0)
18.22	4.8701	6.5	(1,1,-1)
18.22	4.8684	7.6	(0,1,0)
18.22	4.8684	7.6	(1,0,-1)
19.57	4.5356	7.1	(1,-1,0)
23.17	3.8392	28.2	(1,-1,1)
26.86	3.3191	1.1	(1,1,0)
26.86	3.3191	1.1	(2,0,-1)
29.63	3.0150	47.3	(2,0,0)
29.63	3.0146	100.0	(1,0,1)
29.88	2.9904	1.1	(2,1,-1)
31.83	2.8114	4.6	(1,2,-1)
31.83	2.8114	4.6	(2,1,-2)
31.84	2.8105	5.6	(1,-1,-1)
35.23	2.5474	5.7	(1,-2,0)
35.23	2.5474	5.7	(2,-1,-1)
36.91	2.4350	74.4	(2,2,-2)
36.93	2.4342	70.8	(0,2,0)
36.93	2.4342	70.8	(2,0,-2)
38.65	2.3294	5.0	(2,-2,1)
39.74	2.2683	73.3	(2,1,0)
39.74	2.2683	73.3	(3,0,-1)
39.75	2.2678	60.0	(2,-2,0)
42.12	2.1454	2.6	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.80104

eV/atom

Energy/atom

-39.39664

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3966

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

1.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.0544

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3620

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252853

Reference Citation

The crystal structure and related material properties of LaTh(Ga2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3252853, 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_LaTh(Ga2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80851909
_cell_length_b   6.80852058
_cell_length_c   6.80851874
_cell_angle_alpha   131.23980309
_cell_angle_beta   111.35006010
_cell_angle_gamma   88.66618897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh(Ga2Ir3)2
_chemical_formula_sum   'La1 Th1 Ga4 Ir6'
_cell_volume   210.19297006
_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  0.25000000  0.96830757  0.71830757  1.0
  Th  Th1  1  0.75000000  0.04452376  0.29452376  1.0
  Ga  Ga2  1  0.08644518  0.30364319  0.21720001  1.0
  Ga  Ga3  1  0.92114118  0.70900561  0.78786442  1.0
  Ga  Ga4  1  0.41355482  0.63075383  0.21720001  1.0
  Ga  Ga5  1  0.57885882  0.36672324  0.78786442  1.0
  Ir  Ir6  1  0.50608285  0.50927342  0.51535727  1.0
  Ir  Ir7  1  0.99391715  0.50927342  0.00319058  1.0
  Ir  Ir8  1  0.27778477  0.99849307  0.25853917  1.0
  Ir  Ir9  1  0.73995390  0.99849307  0.72070730  1.0
  Ir  Ir10  1  0.22221523  0.48075540  0.72070730  1.0
  Ir  Ir11  1  0.76004610  0.48075540  0.25853917  1.0

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