ThAlIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079846 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThAlIr

MP-ID

mp-1079846

Elements

Sites

Density

12.0866

g/cm³

Volume

185.98

Å³

Cell a

7.1867

Cell b

7.1867

Cell c

4.1580

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.23	6.2238	10.3	(1,0,-1,0)
21.37	4.1580	12.7	(0,0,0,1)
24.78	3.5933	35.3	(2,-1,-1,0)
25.77	3.4574	9.6	(1,0,-1,1)
28.69	3.1119	23.1	(2,0,-2,0)
32.95	2.7188	67.3	(2,-1,-1,1)
36.05	2.4914	100.0	(2,0,-2,1)
38.26	2.3524	16.7	(3,-1,-2,0)
43.53	2.0790	23.0	(0,0,0,2)
43.63	2.0746	15.4	(3,0,-3,0)
43.63	2.0746	7.7	(3,-3,0,0)
44.24	2.0474	16.5	(3,-1,-2,1)
44.24	2.0474	8.3	(3,-2,-1,1)
46.03	1.9719	1.2	(1,0,-1,2)
50.73	1.7995	10.6	(2,-1,-1,2)
50.82	1.7967	13.0	(4,-2,-2,0)
52.97	1.7287	8.8	(2,0,-2,2)
53.05	1.7262	5.3	(3,1,-4,0)
53.05	1.7262	10.6	(4,-1,-3,0)
57.84	1.5943	7.2	(3,1,-4,1)
57.84	1.5943	14.3	(4,-1,-3,1)
59.32	1.5578	9.5	(3,-1,-2,2)
63.33	1.4685	10.4	(3,0,-3,2)
63.33	1.4685	5.2	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.05025

eV/atom

Energy/atom

-45.23916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.2392

eV/atom

Volume/atom

20.66

Å³

c/a Ratio

0.5786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.5388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3733

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.941

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbzz aaadswop aaaemmmi aaaeucuw aaafcpos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079846

Reference Citation

The crystal structure and related material properties of ThAlIr were obtained from the Materials Project database (MP-ID: mp-1079846, 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_ThAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18664507
_cell_length_b   7.18664507
_cell_length_c   4.15803482
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlIr
_chemical_formula_sum   'Th3 Al3 Ir3'
_cell_volume   185.98211667
_cell_formula_units_Z   3
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
  Th  Th0  1  0.42009889  0.00000000  0.50000000  1.0
  Th  Th1  1  0.00000000  0.42009889  0.50000000  1.0
  Th  Th2  1  0.57990111  0.57990111  0.50000000  1.0
  Al  Al3  1  0.77325314  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.77325314  -0.00000000  1.0
  Al  Al5  1  0.22674686  0.22674686  -0.00000000  1.0
  Ir  Ir6  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir8  1  0.00000000  -0.00000000  0.50000000  1.0

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