Nd2B4Ir3Rh2
High-Entropy Materials HEAMP-ID: mp-3251974 · Space group: Fmmm (#69)
Basic Information
Formula
Nd2B4Ir3Rh2
MP-ID
mp-3251974
Elements
4
Sites
11
Density
11.8747
g/cm³
Volume
155.81
ų
Cell a
7.5583
Å
Cell b
6.3101
Å
Cell c
5.6956
Å
α Angle
77.85
°
β Angle
54.70
°
γ Angle
47.45
°
Space Group
Fmmm
Point Group
mmm
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 |
|---|---|---|---|
| 17.78 | 4.9875 | 8.1 | (1,0,1) |
| 23.74 | 3.7475 | 40.8 | (2,1,1) |
| 30.02 | 2.9767 | 100.0 | (2,1,0) |
| 31.51 | 2.8396 | 27.4 | (2,2,0) |
| 36.01 | 2.4938 | 90.7 | (2,0,2) |
| 36.29 | 2.4753 | 13.9 | (1,0,-1) |
| 36.41 | 2.4677 | 68.4 | (3,2,1) |
| 37.34 | 2.4084 | 83.6 | (1,-1,0) |
| 37.34 | 2.4084 | 83.6 | (1,1,2) |
| 39.62 | 2.2747 | 56.5 | (3,1,1) |
| 44.07 | 2.0546 | 12.3 | (3,2,0) |
| 45.94 | 1.9756 | 40.0 | (2,1,-1) |
| 48.06 | 1.8931 | 1.4 | (3,3,0) |
| 48.59 | 1.8738 | 20.3 | (4,2,2) |
| 49.33 | 1.8474 | 1.1 | (2,-1,1) |
| 49.63 | 1.8367 | 37.2 | (3,1,0) |
| 51.47 | 1.7753 | 9.3 | (4,2,1) |
| 51.64 | 1.7699 | 16.6 | (4,3,1) |
| 52.06 | 1.7568 | 10.7 | (3,0,1) |
| 54.61 | 1.6806 | 14.8 | (4,1,2) |
| 54.61 | 1.6806 | 4.9 | (1,-1,3) |
| 56.52 | 1.6281 | 17.3 | (2,0,-1) |
| 57.79 | 1.5956 | 3.8 | (4,1,3) |
| 59.26 | 1.5594 | 11.5 | (3,2,-1) |
Energy Properties
Formation Energy/atom
-0.81762
eV/atom
Energy/atom
-27.50598
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.5060
eV/atom
Volume/atom
14.16
ų
c/a Ratio
0.7536
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
1.3421
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1583
J/mol·K
Ω Parameter
0.8355
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.413%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3986
smaller = more stable mixing
VEC
5.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.966
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9681
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251974
Reference Citation
The crystal structure and related material properties of Nd2B4Ir3Rh2 were obtained from the Materials Project database (MP-ID: mp-3251974, 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_Nd2B4Ir3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55834195
_cell_length_b 6.31011254
_cell_length_c 5.69558855
_cell_angle_alpha 77.84992426
_cell_angle_beta 54.70153506
_cell_angle_gamma 47.44854226
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2B4Ir3Rh2
_chemical_formula_sum 'Nd2 B4 Ir3 Rh2'
_cell_volume 155.80702401
_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 0.85824996 0.85825196 0.14174904 1.0
Nd Nd1 1 0.14174704 0.14174904 0.85825196 1.0
B B2 1 0.47402614 0.79002860 0.20997340 1.0
B B3 1 0.20997140 0.52597386 0.47402714 1.0
B B4 1 0.79002560 0.47402814 0.52597386 1.0
B B5 1 0.52597186 0.20997340 0.79002760 1.0
Ir Ir6 1 0.25000000 0.25000000 0.25000100 1.0
Ir Ir7 1 0.49999900 0.50000100 0.50000000 1.0
Ir Ir8 1 0.75000000 0.74999900 0.74999900 1.0
Rh Rh9 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh10 1 0.00000000 0.00000000 0.50000100 1.0
