TbNd3(B2Ir5)2
高熵材料 HEAMP-ID: mp-3296069 · Space group: R3m (#160)
Basic Information
Formula
TbNd3(B2Ir5)2
MP-ID
mp-3296069
Elements
4
Sites
18
Density
15.3102
g/cm³
Volume
277.34
ų
Cell a
11.0785
Å
Cell b
11.0785
Å
Cell c
11.0785
Å
α Angle
28.71
°
β Angle
28.71
°
γ Angle
28.71
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 8.33 | 10.6150 | 1.2 | (1,1,1) |
| 16.70 | 5.3075 | 1.3 | (2,2,2) |
| 18.86 | 4.7046 | 13.2 | (1,0,0) |
| 21.76 | 4.0834 | 1.8 | (2,1,1) |
| 25.17 | 3.5383 | 10.3 | (3,3,3) |
| 29.26 | 3.0527 | 3.0 | (3,3,2) |
| 32.61 | 2.7463 | 3.0 | (1,0,-1) |
| 33.71 | 2.6588 | 12.4 | (2,1,0) |
| 33.78 | 2.6538 | 25.1 | (4,4,4) |
| 33.87 | 2.6462 | 12.6 | (4,3,3) |
| 33.87 | 2.6462 | 25.3 | (3,4,3) |
| 36.33 | 2.4730 | 48.4 | (4,4,3) |
| 36.85 | 2.4391 | 16.4 | (3,2,1) |
| 37.94 | 2.3718 | 100.0 | (1,1,-1) |
| 38.26 | 2.3523 | 18.1 | (2,0,0) |
| 38.26 | 2.3523 | 36.2 | (0,2,0) |
| 39.55 | 2.2789 | 1.3 | (2,2,0) |
| 40.49 | 2.2281 | 4.8 | (3,1,1) |
| 40.49 | 2.2281 | 9.6 | (1,3,1) |
| 41.46 | 2.1778 | 1.8 | (5,4,4) |
| 41.63 | 2.1695 | 10.4 | (4,2,3) |
| 41.63 | 2.1695 | 51.9 | (4,3,2) |
| 42.58 | 2.1230 | 3.8 | (5,5,5) |
| 44.13 | 2.0521 | 1.6 | (5,5,4) |
Energy Properties
Formation Energy/atom
-0.79574
eV/atom
Energy/atom
-38.15460
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.1546
eV/atom
Volume/atom
15.41
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.222
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1200
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3116
J/mol·K
Ω Parameter
0.8015
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.703%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4307
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.306
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8079
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296069
Reference Citation
The crystal structure and related material properties of TbNd3(B2Ir5)2 were obtained from the Materials Project database (MP-ID: mp-3296069, 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_TbNd3(B2Ir5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07854471
_cell_length_b 11.07854447
_cell_length_c 11.07854425
_cell_angle_alpha 28.70593221
_cell_angle_beta 28.70593340
_cell_angle_gamma 28.70593537
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNd3(B2Ir5)2
_chemical_formula_sum 'Tb1 Nd3 B4 Ir10'
_cell_volume 277.33826998
_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
Tb Tb0 1 0.04969448 0.04969448 0.04969448 1.0
Nd Nd1 1 0.15111547 0.15111547 0.15111547 1.0
Nd Nd2 1 0.95038107 0.95038107 0.95038107 1.0
Nd Nd3 1 0.84832877 0.84832877 0.84832877 1.0
B B4 1 0.61820300 0.61820300 0.61820300 1.0
B B5 1 0.71633764 0.71633764 0.71633764 1.0
B B6 1 0.38193339 0.38193339 0.38193339 1.0
B B7 1 0.28394777 0.28394777 0.28394777 1.0
Ir Ir8 1 0.40761939 0.89840722 0.40761939 1.0
Ir Ir9 1 0.89840722 0.40761939 0.40761939 1.0
Ir Ir10 1 0.50052130 0.50052130 0.00034460 1.0
Ir Ir11 1 0.50052130 0.00034460 0.50052130 1.0
Ir Ir12 1 0.00034460 0.50052130 0.50052130 1.0
Ir Ir13 1 0.49991611 0.49991611 0.49991611 1.0
Ir Ir14 1 0.59192346 0.10126320 0.59192346 1.0
Ir Ir15 1 0.59192346 0.59192346 0.10126320 1.0
Ir Ir16 1 0.10126320 0.59192346 0.59192346 1.0
Ir Ir17 1 0.40761939 0.40761939 0.89840722 1.0
