Tb20Ir7Pd2Ru3
高熵材料 HEAMP-ID: mp-3295156 · Space group: P1 (#1)
Basic Information
Formula
Tb20Ir7Pd2Ru3
MP-ID
mp-3295156
Elements
4
Sites
32
Density
11.0030
g/cm³
Volume
760.63
ų
Cell a
10.8819
Å
Cell b
10.8646
Å
Cell c
6.4337
Å
α Angle
90.03
°
β Angle
90.01
°
γ Angle
90.01
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.13 | 10.8819 | 15.3 | (1,0,0) |
| 8.14 | 10.8646 | 18.9 | (0,1,0) |
| 11.51 | 7.6895 | 2.4 | (1,-1,0) |
| 11.51 | 7.6875 | 2.4 | (1,1,0) |
| 16.01 | 5.5372 | 1.7 | (0,1,-1) |
| 16.01 | 5.5345 | 6.2 | (0,1,1) |
| 16.29 | 5.4409 | 8.7 | (2,0,0) |
| 16.32 | 5.4323 | 4.4 | (0,2,0) |
| 17.97 | 4.9350 | 4.1 | (1,1,-1) |
| 17.98 | 4.9336 | 3.3 | (1,-1,-1) |
| 17.98 | 4.9326 | 6.1 | (1,1,1) |
| 18.23 | 4.8655 | 1.2 | (2,-1,0) |
| 18.24 | 4.8645 | 1.3 | (2,1,0) |
| 18.25 | 4.8608 | 1.9 | (1,-2,0) |
| 18.25 | 4.8598 | 2.0 | (1,2,0) |
| 21.40 | 4.1517 | 3.4 | (0,2,-1) |
| 22.92 | 3.8809 | 21.1 | (2,-1,1) |
| 22.92 | 3.8809 | 15.8 | (2,1,-1) |
| 22.92 | 3.8805 | 23.8 | (2,-1,-1) |
| 22.92 | 3.8795 | 12.8 | (2,1,1) |
| 22.93 | 3.8791 | 15.0 | (1,-2,1) |
| 22.93 | 3.8789 | 23.2 | (1,2,-1) |
| 22.94 | 3.8775 | 14.2 | (1,-2,-1) |
| 22.94 | 3.8768 | 21.9 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.77183
eV/atom
Energy/atom
-35.56054
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.5605
eV/atom
Volume/atom
23.77
ų
c/a Ratio
0.5912
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
Tb · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0214
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4921
J/mol·K
Ω Parameter
8.5913
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.889%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5325
smaller = more stable mixing
VEC
8.969
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.953
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7368
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295156
Reference Citation
The crystal structure and related material properties of Tb20Ir7Pd2Ru3 were obtained from the Materials Project database (MP-ID: mp-3295156, 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_Tb20Ir7Pd2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88188338
_cell_length_b 10.86456472
_cell_length_c 6.43366708
_cell_angle_alpha 90.03151708
_cell_angle_beta 90.00817981
_cell_angle_gamma 90.01466761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb20Ir7Pd2Ru3
_chemical_formula_sum 'Tb20 Ir7 Pd2 Ru3'
_cell_volume 760.63253632
_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 0.29229584 0.08642983 0.38405922 1.0
Tb Tb1 1 0.29214554 0.91425955 0.88415277 1.0
Tb Tb2 1 0.69878509 0.08969603 0.87651756 1.0
Tb Tb3 1 0.69876089 0.90949753 0.37624441 1.0
Tb Tb4 1 0.57940502 0.79285661 0.88376409 1.0
Tb Tb5 1 0.58005105 0.20711597 0.38386292 1.0
Tb Tb6 1 0.40941350 0.79384908 0.38373951 1.0
Tb Tb7 1 0.41032085 0.20609251 0.88447260 1.0
Tb Tb8 1 0.21048922 0.41159778 0.61689442 1.0
Tb Tb9 1 0.20961750 0.58869382 0.11405766 1.0
Tb Tb10 1 0.79378232 0.41684019 0.11616131 1.0
Tb Tb11 1 0.79352730 0.58267385 0.61910393 1.0
Tb Tb12 1 0.91617444 0.70515801 0.12274314 1.0
Tb Tb13 1 0.91665145 0.29445866 0.62689127 1.0
Tb Tb14 1 0.09456863 0.70500018 0.61801975 1.0
Tb Tb15 1 0.09483181 0.29548998 0.11605465 1.0
Tb Tb16 1 0.00194980 0.99832286 0.49820567 1.0
Tb Tb17 1 0.00189170 0.00194828 0.99821278 1.0
Tb Tb18 1 0.50168448 0.49861187 0.99730064 1.0
Tb Tb19 1 0.50194797 0.50146264 0.49730257 1.0
Ir Ir20 1 0.15012087 0.15322401 0.74887325 1.0
Ir Ir21 1 0.14944751 0.84713364 0.24879325 1.0
Ir Ir22 1 0.65626021 0.34705327 0.74790561 1.0
Ir Ir23 1 0.65631644 0.65242626 0.24785607 1.0
Ir Ir24 1 0.34862090 0.34727167 0.25021281 1.0
Ir Ir25 1 0.34837808 0.65315426 0.74982585 1.0
Ir Ir26 1 0.00161687 0.49945564 0.37356079 1.0
Pd Pd27 1 0.84500252 0.15302732 0.25055674 1.0
Pd Pd28 1 0.84446794 0.84719908 0.74999553 1.0
Ru Ru29 1 0.49993153 0.00015437 0.13115742 1.0
Ru Ru30 1 0.49992840 0.99979248 0.63094738 1.0
Ru Ru31 1 0.00161733 0.50005180 0.87254943 1.0
