ThNi3BIr

高熵材料 HEA

MP-ID: mp-3250245 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ThNi3BIr

MP-ID

mp-3250245

Elements

Sites

Density

12.5189

g/cm³

Volume

162.13

Å³

Cell a

5.1742

Cell b

5.1742

Cell c

7.1497

α Angle

90.00

β Angle

90.00

γ Angle

122.11

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
19.61	4.5279	33.1	(1,-1,0,0)
23.25	3.8253	1.4	(1,-1,0,1)
31.90	2.8058	5.2	(1,-1,0,2)
32.32	2.7702	100.0	(1,0,-1,2)
34.70	2.5853	3.5	(2,-1,-1,0)
35.86	2.5041	17.9	(1,1,-2,0)
36.97	2.4312	4.5	(2,-1,-1,1)
37.75	2.3832	8.3	(0,0,0,3)
39.82	2.2639	30.0	(2,-2,0,0)
41.20	2.1913	24.0	(2,0,-2,0)
41.20	2.1913	24.0	(0,2,-2,0)
41.86	2.1583	1.2	(2,-2,0,1)
43.18	2.0951	4.1	(2,0,-2,1)
43.19	2.0949	74.6	(2,-1,-1,2)
43.21	2.0937	5.9	(1,0,-1,3)
44.16	2.0510	8.7	(1,1,-2,2)
48.74	1.8682	2.6	(2,0,-2,2)
51.10	1.7874	12.4	(0,0,0,4)
54.65	1.6793	6.6	(3,-1,-2,0)
55.25	1.6626	5.3	(1,-1,0,4)
56.03	1.6414	2.9	(2,-2,0,3)
57.10	1.6131	3.9	(2,0,-2,3)
60.18	1.5376	15.3	(3,-2,-1,2)
60.95	1.5200	2.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.58872

eV/atom

Energy/atom

-28.77641

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7764

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.3818

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.9266

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2790

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcybl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250245

Reference Citation

The crystal structure and related material properties of ThNi3BIr were obtained from the Materials Project database (MP-ID: mp-3250245, 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_ThNi3BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17415662
_cell_length_b   5.17415652
_cell_length_c   7.14968544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.11134304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNi3BIr
_chemical_formula_sum   'Th2 Ni6 B2 Ir2'
_cell_volume   162.12800610
_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  0.00000000  0.00000000  0.50000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.31893085  0.68106915  0.00000000  1.0
  Ni  Ni3  1  0.68106915  0.31893085  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.29262647  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.29262647  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.70737353  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.70737353  1.0
  B  B8  1  0.67199368  0.32800632  0.50000000  1.0
  B  B9  1  0.32800632  0.67199368  0.50000000  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.28216453  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.71783547  1.0

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