Tb18Dy2Ir7Rh5
高熵材料 HEAMP-ID: mp-3295238 · Space group: C2 (#5)
Basic Information
Formula
Tb18Dy2Ir7Rh5
MP-ID
mp-3295238
Elements
4
Sites
32
Density
11.1205
g/cm³
Volume
753.44
ų
Cell a
10.8479
Å
Cell b
10.8479
Å
Cell c
6.4026
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
89.93
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.15 | 10.8479 | 4.0 | (1,0,0) |
| 11.54 | 7.6658 | 5.0 | (1,-1,0) |
| 22.99 | 3.8682 | 21.7 | (2,1,-1) |
| 22.99 | 3.8677 | 21.3 | (2,1,1) |
| 23.01 | 3.8655 | 18.9 | (2,-1,-1) |
| 23.01 | 3.8654 | 18.4 | (2,-1,1) |
| 23.18 | 3.8377 | 1.5 | (2,2,0) |
| 23.21 | 3.8329 | 3.9 | (2,-2,0) |
| 25.96 | 3.4317 | 1.5 | (3,1,0) |
| 25.98 | 3.4291 | 2.1 | (3,-1,0) |
| 27.87 | 3.2013 | 3.6 | (0,0,2) |
| 29.08 | 3.0705 | 31.9 | (1,0,-2) |
| 29.08 | 3.0703 | 24.8 | (1,0,2) |
| 29.53 | 3.0248 | 46.2 | (3,1,-1) |
| 29.53 | 3.0245 | 53.9 | (3,1,1) |
| 29.55 | 3.0229 | 47.0 | (3,-1,-1) |
| 29.55 | 3.0228 | 53.9 | (3,-1,1) |
| 32.48 | 2.7570 | 24.2 | (2,0,-2) |
| 32.48 | 2.7568 | 23.8 | (2,0,2) |
| 32.87 | 2.7245 | 33.5 | (3,2,-1) |
| 32.88 | 2.7242 | 37.5 | (3,2,1) |
| 32.91 | 2.7217 | 37.7 | (3,-2,-1) |
| 32.91 | 2.7217 | 37.7 | (3,-2,1) |
| 33.53 | 2.6726 | 35.6 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.86375
eV/atom
Energy/atom
-35.65238
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.6524
eV/atom
Volume/atom
23.54
ų
c/a Ratio
0.5902
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.563
Element Family
Lanthanide
Solute Fraction
0.438
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1194
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3070
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.054%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5441
smaller = more stable mixing
VEC
9.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8075
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295238
Reference Citation
The crystal structure and related material properties of Tb18Dy2Ir7Rh5 were obtained from the Materials Project database (MP-ID: mp-3295238, 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_Tb18Dy2Ir7Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84790272
_cell_length_b 10.84790208
_cell_length_c 6.40258071
_cell_angle_alpha 90.00576005
_cell_angle_beta 90.00576853
_cell_angle_gamma 89.92760194
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb18Dy2Ir7Rh5
_chemical_formula_sum 'Tb18 Dy2 Ir7 Rh5'
_cell_volume 753.43579422
_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 0.29040004 0.08945673 0.38815170 1.0
Tb Tb1 1 0.29082000 0.91014173 0.88695117 1.0
Tb Tb2 1 0.70819248 0.08927621 0.88649340 1.0
Tb Tb3 1 0.70784163 0.90767410 0.38710034 1.0
Tb Tb4 1 0.58950897 0.79011663 0.88784734 1.0
Tb Tb5 1 0.58814891 0.20940062 0.38683702 1.0
Tb Tb6 1 0.40944032 0.79028426 0.38741555 1.0
Tb Tb7 1 0.41002148 0.20905520 0.88657436 1.0
Tb Tb8 1 0.20988337 0.41049103 0.61215266 1.0
Tb Tb9 1 0.20971574 0.59055968 0.11258445 1.0
Tb Tb10 1 0.79059938 0.41185109 0.11316298 1.0
Tb Tb11 1 0.79094480 0.58997852 0.61342564 1.0
Tb Tb12 1 0.91054327 0.70959996 0.11184830 1.0
Tb Tb13 1 0.91072379 0.29180752 0.61350660 1.0
Tb Tb14 1 0.08985827 0.70918000 0.61304883 1.0
Tb Tb15 1 0.09232590 0.29215837 0.11289966 1.0
Tb Tb16 1 0.99887852 0.00005434 0.49959500 1.0
Tb Tb17 1 0.99994566 0.00112148 0.00040500 1.0
Dy Dy18 1 0.50005467 0.49920944 0.99978122 1.0
Dy Dy19 1 0.50079056 0.49994533 0.50021878 1.0
Ir Ir20 1 0.84552675 0.84753220 0.75044782 1.0
Ir Ir21 1 0.15246780 0.15447325 0.74955218 1.0
Ir Ir22 1 0.15361832 0.84638168 0.25000000 1.0
Ir Ir23 1 0.65414981 0.34585019 0.75000000 1.0
Ir Ir24 1 0.65399154 0.65195422 0.24924267 1.0
Ir Ir25 1 0.34804578 0.34600846 0.25075733 1.0
Ir Ir26 1 0.34699928 0.65300072 0.75000000 1.0
Rh Rh27 1 0.84554254 0.15445746 0.25000000 1.0
Rh Rh28 1 0.50051059 0.00006820 0.13409504 1.0
Rh Rh29 1 0.50041242 0.99983440 0.63315299 1.0
Rh Rh30 1 0.00016560 0.49958758 0.86684701 1.0
Rh Rh31 1 0.99993180 0.49948941 0.36590496 1.0
