Th3Cu(Ni6B)2

High-Entropy Materials HEA

MP-ID: mp-3292207 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Th3Cu(Ni6B)2

MP-ID

mp-3292207

Elements

Sites

Density

10.4382

g/cm³

Volume

236.33

Å³

Cell a

4.9847

Cell b

4.9847

Cell c

10.9829

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
20.57	4.3169	30.6	(1,0,-1,0)
24.31	3.6610	12.0	(0,0,0,3)
32.06	2.7921	100.0	(1,0,-1,3)
32.61	2.7457	1.6	(0,0,0,4)
36.04	2.4924	42.2	(2,-1,-1,0)
36.98	2.4306	2.0	(2,-1,-1,1)
39.71	2.2695	1.6	(1,-2,1,2)
39.71	2.2695	3.1	(2,-1,-1,2)
41.09	2.1966	5.8	(0,0,0,5)
41.85	2.1585	20.3	(0,2,-2,0)
41.85	2.1585	40.6	(2,0,-2,0)
42.69	2.1179	1.1	(2,0,-2,1)
43.95	2.0602	34.8	(1,-2,1,3)
43.95	2.0602	69.6	(2,-1,-1,3)
45.13	2.0088	3.0	(2,-2,0,2)
45.13	2.0088	1.5	(2,0,-2,2)
46.38	1.9577	4.5	(1,0,-1,5)
49.82	1.8305	14.5	(0,0,0,6)
54.04	1.6969	1.6	(2,0,-2,4)
54.45	1.6852	9.8	(1,0,-1,6)
56.39	1.6316	3.5	(3,-2,-1,0)
56.39	1.6316	1.7	(3,-1,-2,0)
60.10	1.5396	2.2	(2,0,-2,5)
62.30	1.4903	10.3	(2,-3,1,3)

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Energy Properties

Formation Energy/atom

-0.42608

eV/atom

Energy/atom

-22.07863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0786

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

2.2033

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.0286

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.165%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2371

smaller = more stable mixing

VEC

7.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.488

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292207

Reference Citation

The crystal structure and related material properties of Th3Cu(Ni6B)2 were obtained from the Materials Project database (MP-ID: mp-3292207, 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_Th3Cu(Ni6B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98471585
_cell_length_b   4.98471646
_cell_length_c   10.98285117
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Cu(Ni6B)2
_chemical_formula_sum   'Th3 Cu1 Ni12 B2'
_cell_volume   236.33420666
_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  0.00000000  0.00000000  0.99939420  1.0
  Th  Th1  1  0.00000000  0.00000000  0.66211439  1.0
  Th  Th2  1  0.00000000  0.00000000  0.33142450  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.68290694  1.0
  Ni  Ni4  1  0.49965329  0.50034671  0.49997063  1.0
  Ni  Ni5  1  0.49965329  0.99930759  0.49997063  1.0
  Ni  Ni6  1  0.00069241  0.50034671  0.49997063  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.68226744  1.0
  Ni  Ni8  1  0.33333300  0.66666700  0.31854966  1.0
  Ni  Ni9  1  0.66666700  0.33333300  0.31833683  1.0
  Ni  Ni10  1  0.49918276  0.50081724  0.86729031  1.0
  Ni  Ni11  1  0.49918276  0.99836552  0.86729031  1.0
  Ni  Ni12  1  0.00163448  0.50081724  0.86729031  1.0
  Ni  Ni13  1  0.49988398  0.50011602  0.13384763  1.0
  Ni  Ni14  1  0.49988398  0.99976796  0.13384763  1.0
  Ni  Ni15  1  0.00023204  0.50011602  0.13384763  1.0
  B  B16  1  0.66666700  0.33333300  0.00077854  1.0
  B  B17  1  0.33333300  0.66666700  0.00090277  1.0

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