Th5Ta3(P3Ir4)4

High-Entropy Materials HEA

MP-ID: mp-3292441 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th5Ta3(P3Ir4)4

MP-ID

mp-3292441

Elements

Sites

Density

14.8774

g/cm³

Volume

574.84

Å³

Cell a

12.7906

Cell b

12.7906

Cell c

4.0572

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
13.85	6.3953	1.1	(2,-1,-1,0)
26.01	3.4260	4.3	(2,-1,-1,1)
27.90	3.1977	20.8	(4,-2,-2,0)
30.69	2.9136	7.9	(3,-1,-2,1)
32.80	2.7308	1.7	(3,0,-3,1)
35.32	2.5412	2.7	(3,2,-5,0)
35.32	2.5412	1.4	(5,-2,-3,0)
35.75	2.5114	100.0	(4,-2,-2,1)
36.69	2.4493	5.0	(3,1,-4,1)
36.69	2.4493	9.9	(4,-1,-3,1)
37.20	2.4172	8.1	(5,-1,-4,0)
39.39	2.2873	1.2	(4,0,-4,1)
40.73	2.2154	3.7	(5,0,-5,0)
42.40	2.1318	4.2	(6,-3,-3,0)
43.22	2.0934	1.8	(6,-2,-4,0)
43.58	2.0766	5.3	(5,-1,-4,1)
44.67	2.0286	19.8	(0,0,0,2)
45.60	1.9895	5.9	(6,-1,-5,0)
45.60	1.9895	1.2	(6,-5,-1,0)
46.72	1.9444	6.0	(5,0,-5,1)
48.22	1.8871	1.7	(6,-3,-3,1)
49.36	1.8462	5.1	(0,6,-6,0)
49.36	1.8462	10.3	(6,0,-6,0)
50.09	1.8211	5.0	(7,-3,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.04796

eV/atom

Energy/atom

-41.57369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5737

eV/atom

Volume/atom

15.97

Å³

c/a Ratio

0.3172

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6686

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

9.5789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.646%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3443

smaller = more stable mixing

VEC

6.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfimj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292441

Reference Citation

The crystal structure and related material properties of Th5Ta3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3292441, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Th5Ta3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.79062775
_cell_length_b   12.79062794
_cell_length_c   4.05723099
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Ta3(P3Ir4)4
_chemical_formula_sum   'Th5 Ta3 P12 Ir16'
_cell_volume   574.83619313
_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
  Th  Th0  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th1  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th2  1  0.00000000  0.81426750  0.00000000  1.0
  Th  Th3  1  0.18573250  0.18573250  0.00000000  1.0
  Th  Th4  1  0.81426750  0.00000000  0.00000000  1.0
  Ta  Ta5  1  1.00000000  0.45281020  0.50000000  1.0
  Ta  Ta6  1  0.54718980  0.54718980  0.50000000  1.0
  Ta  Ta7  1  0.45281020  1.00000000  0.50000000  1.0
  P  P8  1  0.00000000  0.63719393  0.50000000  1.0
  P  P9  1  0.36280607  0.36280607  0.50000000  1.0
  P  P10  1  0.63719393  0.00000000  0.50000000  1.0
  P  P11  1  0.51947850  0.68436950  0.00000000  1.0
  P  P12  1  0.31563050  0.83510900  0.00000000  1.0
  P  P13  1  0.16489100  0.48052150  0.00000000  1.0
  P  P14  1  0.48052150  0.16489100  0.00000000  1.0
  P  P15  1  0.68436950  0.51947850  0.00000000  1.0
  P  P16  1  0.83510900  0.31563050  0.00000000  1.0
  P  P17  1  1.00000000  0.17774421  0.50000000  1.0
  P  P18  1  0.82225579  0.82225579  0.50000000  1.0
  P  P19  1  0.17774421  1.00000000  0.50000000  1.0
  Ir  Ir20  1  0.50795228  0.86568252  0.00000000  1.0
  Ir  Ir21  1  0.13431748  0.64227176  0.00000000  1.0
  Ir  Ir22  1  0.35772824  0.49204772  0.00000000  1.0
  Ir  Ir23  1  0.49204772  0.35772824  0.00000000  1.0
  Ir  Ir24  1  0.86568252  0.50795228  0.00000000  1.0
  Ir  Ir25  1  0.64227176  0.13431748  0.00000000  1.0
  Ir  Ir26  1  1.00000000  0.28632535  0.00000000  1.0
  Ir  Ir27  1  0.71367465  0.71367465  0.00000000  1.0
  Ir  Ir28  1  0.28632535  1.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62655950  0.80416113  0.50000000  1.0
  Ir  Ir30  1  0.19583887  0.82239837  0.50000000  1.0
  Ir  Ir31  1  0.17760163  0.37344050  0.50000000  1.0
  Ir  Ir32  1  0.37344050  0.17760163  0.50000000  1.0
  Ir  Ir33  1  0.80416113  0.62655950  0.50000000  1.0
  Ir  Ir34  1  0.82239837  0.19583887  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link