NdB2IrRu

High-Entropy Materials HEA

MP-ID: mp-3252652 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NdB2IrRu

MP-ID

mp-3252652

Elements

Sites

Density

10.2016

g/cm³

Volume

149.47

Å³

Cell a

6.9014

Cell b

6.0339

Cell c

5.5822

α Angle

72.78

β Angle

56.63

γ Angle

50.59

Space Group

F222

Point Group

222

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
19.10	4.6460	14.7	(1,1,1)
19.28	4.6033	7.4	(1,0,1)
25.98	3.4297	10.7	(2,1,1)
28.26	3.1575	3.1	(0,1,1)
31.24	2.8633	100.0	(2,2,1)
33.30	2.6907	4.7	(1,2,1)
33.30	2.6907	4.7	(1,0,-1)
33.62	2.6659	2.5	(2,1,2)
34.44	2.6039	95.8	(1,1,2)
34.90	2.5709	3.9	(2,2,0)
39.14	2.3017	34.9	(2,0,2)
40.18	2.2446	2.5	(3,2,1)
42.03	2.1499	49.7	(3,2,2)
45.05	2.0124	1.2	(0,2,1)
47.53	1.9129	4.2	(3,3,1)
47.53	1.9129	12.6	(3,2,0)
48.97	1.8600	1.6	(2,1,3)
49.85	1.8294	8.2	(3,3,2)
51.93	1.7607	24.3	(2,3,2)
52.31	1.7490	1.9	(3,2,3)
52.31	1.7490	1.9	(3,0,1)
53.43	1.7148	3.1	(4,2,2)
55.74	1.6492	11.9	(4,3,2)
57.37	1.6062	6.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.75410

eV/atom

Energy/atom

-25.13302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1330

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

0.8089

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.8739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3985

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252652

Reference Citation

The crystal structure and related material properties of NdB2IrRu were obtained from the Materials Project database (MP-ID: mp-3252652, 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_NdB2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90136066
_cell_length_b   6.03392707
_cell_length_c   5.58216510
_cell_angle_alpha   72.78239832
_cell_angle_beta   56.62934959
_cell_angle_gamma   50.58824079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdB2IrRu
_chemical_formula_sum   'Nd2 B4 Ir2 Ru2'
_cell_volume   149.47394420
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31659142  0.68340858  0.31659142  1.0
  B  B3  1  0.68340858  0.31659142  0.68340858  1.0
  B  B4  1  0.57409082  0.92590918  0.57409082  1.0
  B  B5  1  0.92590918  0.57409082  0.92590918  1.0
  Ir  Ir6  1  0.63393386  0.63393386  0.36606614  1.0
  Ir  Ir7  1  0.36606614  0.36606614  0.63393386  1.0
  Ru  Ru8  1  0.61519812  0.61519812  0.88480188  1.0
  Ru  Ru9  1  0.88480188  0.88480188  0.61519812  1.0

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