Nd2B4Ir4Os
High-Entropy Materials HEAMP-ID: mp-3250100 · Space group: F222 (#22)
Basic Information
Formula
Nd2B4Ir4Os
MP-ID
mp-3250100
Elements
4
Sites
11
Density
13.6517
g/cm³
Volume
157.01
ų
Cell a
7.5646
Å
Cell b
6.3732
Å
Cell c
5.6579
Å
α Angle
77.67
°
β Angle
55.39
°
γ Angle
46.94
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.44 | 5.7371 | 4.9 | (1,1,0) |
| 17.99 | 4.9304 | 17.1 | (1,0,1) |
| 23.80 | 3.7393 | 3.7 | (0,1,-1) |
| 29.78 | 3.0002 | 44.6 | (1,1,-1) |
| 31.18 | 2.8686 | 22.0 | (2,2,0) |
| 32.25 | 2.7754 | 2.9 | (0,1,1) |
| 35.95 | 2.4984 | 1.2 | (1,0,-1) |
| 36.23 | 2.4794 | 48.4 | (1,2,-1) |
| 36.45 | 2.4652 | 52.2 | (2,0,2) |
| 37.18 | 2.4185 | 100.0 | (1,1,2) |
| 39.63 | 2.2741 | 12.3 | (0,1,-2) |
| 39.63 | 2.2741 | 12.3 | (3,2,2) |
| 39.80 | 2.2650 | 1.1 | (1,-1,2) |
| 40.48 | 2.2286 | 2.0 | (2,0,0) |
| 43.66 | 2.0733 | 6.1 | (2,2,-1) |
| 45.47 | 1.9946 | 14.2 | (2,1,-1) |
| 45.47 | 1.9946 | 14.2 | (2,3,1) |
| 47.55 | 1.9124 | 2.2 | (3,3,0) |
| 48.70 | 1.8696 | 7.6 | (0,2,-2) |
| 48.70 | 1.8696 | 7.6 | (4,2,2) |
| 49.28 | 1.8490 | 29.0 | (1,1,-2) |
| 49.45 | 1.8431 | 1.3 | (2,1,3) |
| 49.45 | 1.8431 | 1.3 | (2,-1,1) |
| 51.24 | 1.7830 | 3.2 | (2,3,-1) |
Energy Properties
Formation Energy/atom
-0.76718
eV/atom
Energy/atom
-32.64391
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.6439
eV/atom
Volume/atom
14.27
ų
c/a Ratio
0.7479
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2637
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5060
J/mol·K
Ω Parameter
0.8500
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3881
smaller = more stable mixing
VEC
5.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.497
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9115
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250100
Reference Citation
The crystal structure and related material properties of Nd2B4Ir4Os were obtained from the Materials Project database (MP-ID: mp-3250100, 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_Nd2B4Ir4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56459815
_cell_length_b 6.37316957
_cell_length_c 5.65787821
_cell_angle_alpha 77.66538430
_cell_angle_beta 55.39146636
_cell_angle_gamma 46.94315256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2B4Ir4Os
_chemical_formula_sum 'Nd2 B4 Ir4 Os1'
_cell_volume 157.01109641
_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 0.85958392 0.85958492 0.14041508 1.0
Nd Nd1 1 0.14041408 0.14041608 0.85958492 1.0
B B2 1 0.46501122 0.79842752 0.21361001 1.0
B B3 1 0.21360901 0.52295125 0.46501222 1.0
B B4 1 0.79842552 0.46501322 0.52295025 1.0
B B5 1 0.52294925 0.21361001 0.79842652 1.0
Ir Ir6 1 0.50068468 0.50068368 0.99931632 1.0
Ir Ir7 1 0.99931632 0.99931632 0.50068268 1.0
Ir Ir8 1 0.50000000 0.50000100 0.50000000 1.0
Ir Ir9 1 0.75000100 0.74999900 0.75000000 1.0
Os Os10 1 0.25000000 0.24999900 0.24999900 1.0
