Nd4InB4Ir9

高熵材料 HEA

MP-ID: mp-3294157 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd4InB4Ir9

MP-ID

mp-3294157

Elements

Sites

Density

14.3440

g/cm³

Volume

285.36

Å³

Cell a

11.0370

Cell b

11.0370

Cell c

11.0370

α Angle

29.32

β Angle

29.32

γ Angle

29.32

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
8.38	10.5550	5.8	(1,1,1)
16.80	5.2775	3.3	(2,2,2)
18.55	4.7832	5.7	(1,0,0)
25.31	3.5183	12.5	(3,3,3)
29.15	3.0637	1.8	(3,3,2)
33.17	2.7007	7.6	(2,1,0)
33.83	2.6496	25.5	(4,3,3)
33.83	2.6496	12.8	(3,4,3)
33.97	2.6388	18.6	(4,4,4)
36.31	2.4740	41.9	(4,4,3)
36.39	2.4691	10.4	(3,2,1)
37.27	2.4123	100.0	(1,1,-1)
37.61	2.3916	15.2	(2,0,0)
37.61	2.3916	30.4	(0,2,0)
38.93	2.3137	1.5	(2,2,0)
39.89	2.2601	7.7	(3,1,1)
39.89	2.2601	3.8	(1,3,1)
41.26	2.1878	42.9	(4,3,2)
41.51	2.1757	1.6	(5,4,4)
42.84	2.1110	1.8	(5,5,5)
43.86	2.0643	7.9	(4,2,2)
44.20	2.0490	1.1	(5,5,4)
47.28	1.9225	22.2	(4,4,2)
47.39	1.9183	3.0	(5,3,4)

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Energy Properties

Formation Energy/atom

-0.78690

eV/atom

Energy/atom

-36.39081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3908

eV/atom

Volume/atom

15.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

0.7031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4225

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294157

Reference Citation

The crystal structure and related material properties of Nd4InB4Ir9 were obtained from the Materials Project database (MP-ID: mp-3294157, 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_Nd4InB4Ir9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03696481
_cell_length_b   11.03696441
_cell_length_c   11.03696479
_cell_angle_alpha   29.32405388
_cell_angle_beta   29.32405765
_cell_angle_gamma   29.32405654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4InB4Ir9
_chemical_formula_sum   'Nd4 In1 B4 Ir9'
_cell_volume   285.35897458
_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
  Nd  Nd0  1  0.14794937  0.14794937  0.14794937  1.0
  Nd  Nd1  1  0.95092989  0.95092989  0.95092989  1.0
  Nd  Nd2  1  0.85205063  0.85205063  0.85205063  1.0
  Nd  Nd3  1  0.04907011  0.04907011  0.04907011  1.0
  In  In4  1  0.50000000  0.50000000  0.50000000  1.0
  B  B5  1  0.61704335  0.61704335  0.61704335  1.0
  B  B6  1  0.71650580  0.71650580  0.71650580  1.0
  B  B7  1  0.38295665  0.38295665  0.38295665  1.0
  B  B8  1  0.28349420  0.28349420  0.28349420  1.0
  Ir  Ir9  1  0.40459159  0.90675042  0.40459159  1.0
  Ir  Ir10  1  0.90675042  0.40459159  0.40459159  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir12  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir13  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir14  1  0.59540841  0.09324958  0.59540841  1.0
  Ir  Ir15  1  0.59540841  0.59540841  0.09324958  1.0
  Ir  Ir16  1  0.09324958  0.59540841  0.59540841  1.0
  Ir  Ir17  1  0.40459159  0.40459159  0.90675042  1.0

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