TbNpB4Ir5

高熵材料 HEA

MP-ID: mp-3250527 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

TbNpB4Ir5

MP-ID

mp-3250527

Elements

Sites

Density

15.1289

g/cm³

Volume

153.69

Å³

Cell a

7.5147

Cell b

6.3298

Cell c

5.6180

α Angle

77.69

β Angle

55.38

γ Angle

46.92

Space Group

Fmm2

Point Group

mm2

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
15.55	5.6998	8.9	(1,1,0)
18.11	4.8973	12.6	(1,0,1)
20.07	4.4235	3.7	(1,0,0)
20.07	4.4235	1.2	(0,0,1)
23.96	3.7145	7.6	(2,1,1)
29.99	2.9792	76.3	(2,1,0)
29.99	2.9792	25.4	(1,1,-1)
31.39	2.8499	25.8	(2,2,0)
32.52	2.7530	1.7	(0,1,1)
32.85	2.7268	3.1	(1,-1,1)
36.24	2.4790	1.3	(1,2,1)
36.24	2.4790	1.3	(1,0,-1)
36.48	2.4632	100.0	(3,2,1)
36.70	2.4486	99.3	(2,0,2)
37.48	2.3998	95.4	(1,-1,0)
37.48	2.3998	95.4	(1,1,2)
39.92	2.2584	41.5	(0,2,-1)
39.92	2.2584	13.8	(0,1,-2)
40.80	2.2118	1.8	(2,2,2)
43.97	2.0594	7.6	(3,3,1)
43.97	2.0594	7.6	(3,2,0)
45.83	1.9800	28.9	(2,3,1)
45.83	1.9800	28.9	(2,1,-1)
47.88	1.8999	4.2	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.76689

eV/atom

Energy/atom

-37.62442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6244

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

0.7476

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

2.1459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3584

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcymh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250527

Reference Citation

The crystal structure and related material properties of TbNpB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3250527, 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_TbNpB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51470807
_cell_length_b   6.32980417
_cell_length_c   5.61804180
_cell_angle_alpha   77.69439441
_cell_angle_beta   55.38315209
_cell_angle_gamma   46.92243877
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNpB4Ir5
_chemical_formula_sum   'Tb1 Np1 B4 Ir5'
_cell_volume   153.69111463
_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
  Tb  Tb0  1  0.14101929  0.14101729  0.85898171  1.0
  Np  Np1  1  0.86413419  0.86413219  0.13586681  1.0
  B  B2  1  0.47664466  0.78754248  0.21245652  1.0
  B  B3  1  0.20975053  0.52314494  0.47685406  1.0
  B  B4  1  0.78754448  0.47664266  0.52335634  1.0
  B  B5  1  0.52314694  0.20974853  0.79025047  1.0
  Ir  Ir6  1  0.49987780  0.49987980  0.00012120  1.0
  Ir  Ir7  1  0.24885524  0.24885724  0.25114376  1.0
  Ir  Ir8  1  0.99987880  0.99987880  0.50012120  1.0
  Ir  Ir9  1  0.50029784  0.50029584  0.49970316  1.0
  Ir  Ir10  1  0.74885624  0.74885624  0.75114376  1.0

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