ThAl5CoNi

High-Entropy Materials HEA

MP-ID: mp-3247497 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ThAl5CoNi

MP-ID

mp-3247497

Elements

Sites

Density

6.1362

g/cm³

Volume

131.13

Å³

Cell a

6.1937

Cell b

6.1937

Cell c

6.1937

α Angle

142.70

β Angle

110.47

γ Angle

81.65

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
15.71	5.6411	100.0	(0,1,-1)
18.93	4.6868	6.2	(1,1,-1)
24.40	3.6487	51.1	(1,0,-1)
25.22	3.5317	56.7	(1,-1,1)
25.79	3.4549	13.6	(1,-1,0)
31.30	2.8575	45.1	(1,2,-2)
31.72	2.8206	16.8	(0,2,-2)
32.19	2.7810	94.4	(1,1,-2)
32.19	2.7810	31.5	(1,1,0)
35.37	2.5376	91.4	(2,-1,0)
36.63	2.4532	28.4	(2,1,-2)
36.63	2.4532	28.4	(1,2,-1)
38.41	2.3434	19.9	(2,2,-2)
39.46	2.2835	23.5	(1,-2,2)
44.99	2.0148	3.7	(1,2,-3)
44.99	2.0148	11.0	(3,0,-1)
45.82	1.9805	29.7	(1,-1,-1)
46.51	1.9527	21.7	(1,3,-3)
46.51	1.9527	21.7	(3,1,-1)
46.85	1.9394	1.2	(2,2,-3)
48.41	1.8804	2.9	(0,3,-3)
48.73	1.8687	12.7	(2,-1,-1)
49.03	1.8581	13.9	(0,2,-3)
49.03	1.8581	41.8	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.56459

eV/atom

Energy/atom

-17.10855

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1086

eV/atom

Volume/atom

16.39

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

Al · 0.625

Element Family

PostTransition-Noble

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.8950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.205%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1770

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.813

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247497

Reference Citation

The crystal structure and related material properties of ThAl5CoNi were obtained from the Materials Project database (MP-ID: mp-3247497, 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_ThAl5CoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19368344
_cell_length_b   6.19368354
_cell_length_c   6.19368405
_cell_angle_alpha   142.70215980
_cell_angle_beta   110.47066525
_cell_angle_gamma   81.64974948
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAl5CoNi
_chemical_formula_sum   'Th1 Al5 Co1 Ni1'
_cell_volume   131.13102170
_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  0.99515512  0.99515512  1.00000000  1.0
  Al  Al1  1  0.50132143  0.00132143  0.50000000  1.0
  Al  Al2  1  0.15186607  0.34023351  0.81163256  1.0
  Al  Al3  1  0.84656322  0.66081313  0.18575009  1.0
  Al  Al4  1  0.47506104  0.66081313  0.81424991  1.0
  Al  Al5  1  0.52860095  0.34023351  0.18836744  1.0
  Co  Co6  1  0.74569461  0.24569461  0.50000000  1.0
  Ni  Ni7  1  0.25573556  0.75573556  0.50000000  1.0

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