ThBN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248054 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThBN

MP-ID

mp-3248054

Elements

Sites

Density

10.5594

g/cm³

Volume

80.78

Å³

Cell a

6.4364

Cell b

6.4364

Cell c

3.4562

α Angle

90.00

β Angle

90.00

γ Angle

145.65

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.40	6.1494	5.1	(1,-1,0)
24.51	3.6315	63.7	(1,0,0)
29.04	3.0747	60.3	(2,-2,0)
29.65	3.0129	100.0	(1,-1,1)
32.11	2.7873	31.8	(1,-2,0)
32.11	2.7873	31.8	(2,-1,0)
35.87	2.5036	96.6	(1,0,1)
39.22	2.2972	3.9	(2,-2,1)
41.63	2.1697	16.0	(1,-2,1)
41.63	2.1697	16.0	(2,-1,1)
43.84	2.0651	4.3	(2,-3,0)
43.84	2.0651	4.3	(3,-2,0)
44.18	2.0498	4.6	(3,-3,0)
47.86	1.9005	19.4	(1,1,0)
51.55	1.7727	23.0	(2,-3,1)
51.55	1.7727	23.0	(3,-2,1)
51.86	1.7630	22.5	(3,-3,1)
52.99	1.7281	14.3	(0,0,2)
56.96	1.6166	18.8	(3,-1,0)
57.32	1.6074	34.2	(2,0,1)
57.81	1.5948	8.1	(3,-4,0)
57.81	1.5948	8.1	(4,-3,0)
59.21	1.5604	12.9	(1,0,2)
60.19	1.5374	5.9	(4,-4,0)

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Energy Properties

Formation Energy/atom

-1.36940

eV/atom

Energy/atom

-31.35286

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-31.3529

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

0.5370

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 · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8126

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7130

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.962

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (1)

aaahcuve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248054

Reference Citation

The crystal structure and related material properties of ThBN were obtained from the Materials Project database (MP-ID: mp-3248054, 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_ThBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43636723
_cell_length_b   6.43636776
_cell_length_c   3.45619497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.65167003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThBN
_chemical_formula_sum   'Th2 B2 N2'
_cell_volume   80.78494545
_cell_formula_units_Z   2
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  0.86380676  0.13619324  0.75000000  1.0
  Th  Th1  1  0.13619324  0.86380676  0.25000000  1.0
  B  B2  1  0.53442854  0.46557146  0.75000000  1.0
  B  B3  1  0.46557146  0.53442854  0.25000000  1.0
  N  N4  1  0.65876218  0.34123782  0.75000000  1.0
  N  N5  1  0.34123782  0.65876218  0.25000000  1.0

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