Nd6IrRhBr6
High-Entropy Materials HEAMP-ID: mp-3293040 · Space group: F222 (#22)
Basic Information
Formula
Nd6IrRhBr6
MP-ID
mp-3293040
Elements
4
Sites
28
Density
6.2909
g/cm³
Volume
865.78
ų
Cell a
10.4081
Å
Cell b
10.4081
Å
Cell c
10.3908
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.54
°
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 |
|---|---|---|---|
| 10.41 | 8.5017 | 9.7 | (1,-1,0) |
| 10.42 | 8.4911 | 55.1 | (1,0,0) |
| 10.43 | 8.4806 | 17.8 | (0,0,1) |
| 23.41 | 3.8002 | 3.2 | (2,-2,1) |
| 23.43 | 3.7973 | 4.4 | (2,-1,1) |
| 23.43 | 3.7973 | 4.3 | (2,1,-1) |
| 23.44 | 3.7945 | 1.2 | (1,-1,2) |
| 27.77 | 3.2128 | 2.1 | (3,-2,0) |
| 27.78 | 3.2111 | 1.0 | (3,-1,0) |
| 27.79 | 3.2105 | 1.5 | (3,0,-2) |
| 27.81 | 3.2082 | 2.2 | (2,1,0) |
| 27.81 | 3.2076 | 3.1 | (2,0,1) |
| 27.83 | 3.2059 | 2.1 | (1,0,2) |
| 29.76 | 3.0021 | 100.0 | (2,-2,2) |
| 29.76 | 3.0020 | 50.0 | (2,2,-2) |
| 31.59 | 2.8319 | 3.5 | (3,-2,1) |
| 31.62 | 2.8300 | 1.2 | (2,2,-1) |
| 31.62 | 2.8300 | 1.2 | (2,2,-3) |
| 31.63 | 2.8288 | 3.6 | (2,-1,2) |
| 35.01 | 2.5628 | 2.1 | (4,-2,-1) |
| 35.03 | 2.5619 | 1.7 | (1,-4,1) |
| 35.03 | 2.5619 | 1.7 | (4,-1,-1) |
| 35.07 | 2.5584 | 3.3 | (2,1,1) |
| 35.09 | 2.5576 | 1.2 | (1,1,2) |
Energy Properties
Formation Energy/atom
-1.61756
eV/atom
Energy/atom
-25.37162
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.3716
eV/atom
Volume/atom
30.92
ų
c/a Ratio
0.9983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0281
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1725
J/mol·K
Ω Parameter
0.9806
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.203%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8453
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.590
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7958
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293040
Reference Citation
The crystal structure and related material properties of Nd6IrRhBr6 were obtained from the Materials Project database (MP-ID: mp-3293040, 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_Nd6IrRhBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40807493
_cell_length_b 10.40807552
_cell_length_c 10.39080169
_cell_angle_alpha 109.47099001
_cell_angle_beta 109.47099143
_cell_angle_gamma 109.53892829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6IrRhBr6
_chemical_formula_sum 'Nd12 Ir2 Rh2 Br12'
_cell_volume 865.77870692
_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 0.46927936 0.48416823 0.23491505 1.0
Nd Nd1 1 0.74925318 0.23436631 0.26508495 1.0
Nd Nd2 1 0.74937847 0.01469102 0.48465399 1.0
Nd Nd3 1 0.23527652 0.46996096 0.48465399 1.0
Nd Nd4 1 0.26563369 0.75074682 0.23491505 1.0
Nd Nd5 1 0.03003904 0.26472348 0.01534601 1.0
Nd Nd6 1 0.01583177 0.03072064 0.26508495 1.0
Nd Nd7 1 0.48530898 0.75062153 0.01534601 1.0
Nd Nd8 1 0.48483073 0.23483073 0.46966046 1.0
Nd Nd9 1 0.01529960 0.48470040 0.75000000 1.0
Nd Nd10 1 0.26516927 0.01516927 0.03033954 1.0
Nd Nd11 1 0.23470040 0.26529960 0.75000000 1.0
Ir Ir12 1 0.24930515 0.25069485 0.25000000 1.0
Ir Ir13 1 0.50069485 0.99930515 0.25000000 1.0
Rh Rh14 1 0.00083894 0.25083894 0.50167887 1.0
Rh Rh15 1 0.24916106 0.49916106 0.99832113 1.0
Br Br16 1 0.24955253 0.75571131 0.74361410 1.0
Br Br17 1 0.51209621 0.50593843 0.75638590 1.0
Br Br18 1 0.98738551 0.74351145 0.99378261 1.0
Br Br19 1 0.74428869 0.25044747 0.75638590 1.0
Br Br20 1 0.99406157 0.98790379 0.74361410 1.0
Br Br21 1 0.24972884 0.99360190 0.50621739 1.0
Br Br22 1 0.75648855 0.51261449 0.50621739 1.0
Br Br23 1 0.50639810 0.25027116 0.99378261 1.0
Br Br24 1 0.75602585 0.74397415 0.25000000 1.0
Br Br25 1 0.74361252 0.99361252 0.98722504 1.0
Br Br26 1 0.99397415 0.50602585 0.25000000 1.0
Br Br27 1 0.50638748 0.75638748 0.51277496 1.0
