Th2Ni2Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249613 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Th2Ni2Bi

MP-ID

mp-3249613

Elements

Sites

Density

11.4731

g/cm³

Volume

114.40

Å³

Cell a

7.4255

Cell b

7.4255

Cell c

3.6941

α Angle

90.00

β Angle

90.00

γ Angle

145.83

Space Group

Cmmm

Point Group

mmm

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
24.09	3.6941	2.2	(0,0,1)
25.09	3.5489	3.3	(2,-2,0)
27.21	3.2769	11.1	(1,-1,1)
27.81	3.2077	70.2	(2,-1,0)
32.37	2.7653	100.0	(1,0,1)
35.06	2.5592	65.0	(2,-2,1)
37.12	2.4220	22.4	(2,-1,1)
37.81	2.3797	22.4	(3,-2,0)
38.03	2.3659	15.8	(3,-3,0)
41.39	2.1816	29.2	(1,1,0)
45.33	2.0005	8.7	(3,-2,1)
49.34	1.8471	17.7	(0,0,2)
49.57	1.8390	7.1	(4,-3,0)
50.24	1.8160	4.6	(2,0,1)
51.50	1.7744	4.0	(4,-4,0)
55.33	1.6603	36.0	(3,-1,1)
55.85	1.6463	23.8	(4,-3,1)
57.46	1.6038	9.8	(4,-2,0)
57.58	1.6007	19.9	(2,-1,2)
62.63	1.4833	4.3	(5,-4,0)
63.79	1.4591	9.6	(3,-2,2)
63.94	1.4559	7.1	(3,-3,2)
66.31	1.4097	14.7	(1,1,2)
67.36	1.3902	6.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.57450

eV/atom

Energy/atom

-46.45775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.4578

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

0.4975

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

Th · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

3.7598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3193

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Th-rich Multi-Component

Matrix Element

Th · 0.400

Related Tasks

Related computation task IDs (1)

aaahcxdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249613

Reference Citation

The crystal structure and related material properties of Th2Ni2Bi were obtained from the Materials Project database (MP-ID: mp-3249613, 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_Th2Ni2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42546481
_cell_length_b   7.42546486
_cell_length_c   3.69411975
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.82862578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ni2Bi
_chemical_formula_sum   'Th2 Ni2 Bi1'
_cell_volume   114.40356447
_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  0.35661232  0.64338768  0.50000000  1.0
  Th  Th1  1  0.64338768  0.35661232  0.50000000  1.0
  Ni  Ni2  1  0.79581683  0.20418317  0.00000000  1.0
  Ni  Ni3  1  0.20418317  0.79581683  0.00000000  1.0
  Bi  Bi4  1  0.00000000  0.00000000  0.00000000  1.0

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