ThNi2B2C

High-Entropy Materials HEA

MP-ID: mp-1025034 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ThNi2B2C

MP-ID

mp-1025034

Elements

Sites

Density

9.2032

g/cm³

Volume

69.12

Å³

Cell a

3.6897

Cell b

3.6897

Cell c

5.7080

α Angle

108.86

β Angle

108.86

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.47	5.0768	12.4	(0,0,1)
25.69	3.4678	89.7	(1,0,-1)
34.37	2.6090	7.6	(1,1,-1)
35.36	2.5384	30.8	(0,0,2)
36.01	2.4942	49.2	(1,0,-2)
38.81	2.3205	100.0	(1,1,-2)
49.40	1.8448	27.4	(2,0,-1)
50.14	1.8194	3.4	(1,1,-3)
51.36	1.7791	16.4	(1,0,-3)
52.80	1.7339	3.5	(2,0,-2)
54.20	1.6923	1.0	(0,0,3)
56.50	1.6287	23.0	(2,1,-2)
62.21	1.4924	23.6	(2,0,-3)
62.63	1.4832	20.4	(2,1,-3)
65.77	1.4198	22.3	(1,1,-4)
69.65	1.3500	6.0	(1,0,-4)
72.45	1.3045	8.5	(2,2,-2)
74.03	1.2806	11.5	(2,1,-4)
74.80	1.2692	3.7	(0,0,4)
75.20	1.2635	1.4	(2,2,-3)
76.37	1.2471	1.7	(2,0,-4)
78.31	1.2210	4.6	(3,0,-2)
82.71	1.1668	1.5	(3,1,-2)
83.28	1.1603	10.3	(2,2,-4)

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Energy Properties

Formation Energy/atom

-0.49334

eV/atom

Energy/atom

-7.42065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.4207

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.5470

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6687

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3655

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmicm aaadrffq aaaeurzx aaafasub aaafdejh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025034

Reference Citation

The crystal structure and related material properties of ThNi2B2C were obtained from the Materials Project database (MP-ID: mp-1025034, 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_ThNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68968800
_cell_length_b   3.68968800
_cell_length_c   5.70799467
_cell_angle_alpha   108.85677159
_cell_angle_beta   108.85677159
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNi2B2C
_chemical_formula_sum   'Th1 Ni2 B2 C1'
_cell_volume   69.11507189
_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  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni1  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni2  1  0.75000000  0.25000000  0.50000000  1.0
  B  B3  1  0.14862700  0.14862700  0.29725400  1.0
  B  B4  1  0.85137300  0.85137300  0.70274600  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0

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