Th2CuNi7B2

High-Entropy Materials HEA

MP-ID: mp-3294869 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Th2CuNi7B2

MP-ID

mp-3294869

Elements

Sites

Density

10.3395

g/cm³

Volume

154.19

Å³

Cell a

5.0456

Cell b

5.0456

Cell c

6.9938

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
20.32	4.3696	24.8	(1,0,-1,0)
20.32	4.3696	12.4	(0,1,-1,0)
25.47	3.4969	9.0	(0,0,0,2)
32.80	2.7303	100.0	(1,0,-1,2)
35.59	2.5228	25.1	(2,-1,-1,0)
35.59	2.5228	12.5	(1,-2,1,0)
37.91	2.3731	2.3	(2,-1,-1,1)
37.91	2.3731	4.6	(1,1,-2,1)
38.62	2.3313	7.4	(0,0,0,3)
41.32	2.1848	22.2	(2,0,-2,0)
41.32	2.1848	44.4	(2,-2,0,0)
43.39	2.0854	1.7	(2,0,-2,1)
43.39	2.0854	3.5	(2,-2,0,1)
44.02	2.0569	4.4	(1,0,-1,3)
44.27	2.0459	62.8	(2,-1,-1,2)
44.27	2.0459	31.4	(1,-2,1,2)
52.32	1.7485	11.6	(0,0,0,4)
55.65	1.6516	2.1	(3,-1,-2,0)
55.65	1.6516	2.1	(3,-2,-1,0)
55.65	1.6516	2.1	(2,-3,1,0)
56.71	1.6233	9.4	(1,0,-1,4)
57.84	1.5942	1.3	(2,0,-2,3)
57.84	1.5942	2.6	(2,-2,0,3)
62.16	1.4934	16.5	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.44979

eV/atom

Energy/atom

-21.81329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8133

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.3861

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.9005

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2415

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294869

Reference Citation

The crystal structure and related material properties of Th2CuNi7B2 were obtained from the Materials Project database (MP-ID: mp-3294869, 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_Th2CuNi7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04556059
_cell_length_b   5.04555943
_cell_length_c   6.99383358
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2CuNi7B2
_chemical_formula_sum   'Th2 Cu1 Ni7 B2'
_cell_volume   154.19301479
_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  0.00000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni3  1  0.33333300  0.66666700  0.50000000  1.0
  Ni  Ni4  1  0.49924145  0.50075855  0.79267361  1.0
  Ni  Ni5  1  0.49924145  0.99848390  0.79267361  1.0
  Ni  Ni6  1  0.00151610  0.50075855  0.79267361  1.0
  Ni  Ni7  1  0.49924145  0.50075855  0.20732639  1.0
  Ni  Ni8  1  0.49924145  0.99848390  0.20732639  1.0
  Ni  Ni9  1  0.00151610  0.50075855  0.20732639  1.0
  B  B10  1  0.66666700  0.33333300  0.00000000  1.0
  B  B11  1  0.33333300  0.66666700  0.00000000  1.0

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