Basic Information
Formula
Tb5Ir2Ru
MP-ID
mp-3293016
Elements
3
Sites
32
Density
11.2965
g/cm³
Volume
752.70
ų
Cell a
10.7971
Å
Cell b
10.7971
Å
Cell c
6.4566
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.59 | 7.6347 | 1.6 | (1,1,0) |
| 23.00 | 3.8669 | 46.0 | (2,1,1) |
| 23.30 | 3.8174 | 1.3 | (2,2,0) |
| 26.10 | 3.4144 | 1.4 | (3,1,0) |
| 27.63 | 3.2283 | 2.9 | (0,0,2) |
| 28.87 | 3.0930 | 28.7 | (1,0,2) |
| 29.60 | 3.0183 | 83.6 | (3,1,1) |
| 32.31 | 2.7707 | 23.5 | (2,0,2) |
| 32.97 | 2.7166 | 71.5 | (3,2,1) |
| 33.39 | 2.6837 | 54.1 | (2,1,2) |
| 35.27 | 2.5449 | 19.1 | (3,3,0) |
| 36.45 | 2.4650 | 1.5 | (2,2,2) |
| 37.05 | 2.4267 | 100.0 | (4,1,1) |
| 37.24 | 2.4143 | 79.5 | (4,2,0) |
| 37.42 | 2.4032 | 29.3 | (3,0,2) |
| 38.37 | 2.3458 | 70.1 | (3,1,2) |
| 39.86 | 2.2614 | 32.5 | (4,2,1) |
| 41.11 | 2.1955 | 13.0 | (3,2,2) |
| 42.70 | 2.1175 | 2.1 | (5,1,0) |
| 43.71 | 2.0708 | 29.0 | (4,0,2) |
| 44.23 | 2.0479 | 5.3 | (5,0,1) |
| 45.06 | 2.0121 | 1.2 | (5,1,1) |
| 45.38 | 1.9986 | 4.9 | (3,3,2) |
| 46.18 | 1.9658 | 50.8 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.74928
eV/atom
Energy/atom
-36.53370
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.5337
eV/atom
Volume/atom
23.52
ų
c/a Ratio
0.5980
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.998%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5325
smaller = more stable mixing
VEC
8.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293016
Reference Citation
The crystal structure and related material properties of Tb5Ir2Ru were obtained from the Materials Project database (MP-ID: mp-3293016, 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_Tb5Ir2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79714225
_cell_length_b 10.79714225
_cell_length_c 6.45657006
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ir2Ru
_chemical_formula_sum 'Tb20 Ir8 Ru4'
_cell_volume 752.69583680
_cell_formula_units_Z 4
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 0.29384069 0.08699378 0.38474613 1.0
Tb Tb1 1 0.29384069 0.91300622 0.88474613 1.0
Tb Tb2 1 0.70615931 0.08699378 0.88474613 1.0
Tb Tb3 1 0.70615931 0.91300622 0.38474613 1.0
Tb Tb4 1 0.58699378 0.79384069 0.88474613 1.0
Tb Tb5 1 0.58699378 0.20615931 0.38474613 1.0
Tb Tb6 1 0.41300622 0.79384069 0.38474613 1.0
Tb Tb7 1 0.41300622 0.20615931 0.88474613 1.0
Tb Tb8 1 0.20615931 0.41300622 0.61525387 1.0
Tb Tb9 1 0.20615931 0.58699378 0.11525387 1.0
Tb Tb10 1 0.79384069 0.41300622 0.11525387 1.0
Tb Tb11 1 0.79384069 0.58699378 0.61525387 1.0
Tb Tb12 1 0.91300622 0.70615931 0.11525387 1.0
Tb Tb13 1 0.91300622 0.29384069 0.61525387 1.0
Tb Tb14 1 0.08699378 0.70615931 0.61525387 1.0
Tb Tb15 1 0.08699378 0.29384069 0.11525387 1.0
Tb Tb16 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb17 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb18 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.84773858 0.15226142 0.25000000 1.0
Ir Ir21 1 0.84773858 0.84773858 0.75000000 1.0
Ir Ir22 1 0.15226142 0.15226142 0.75000000 1.0
Ir Ir23 1 0.15226142 0.84773858 0.25000000 1.0
Ir Ir24 1 0.65226142 0.34773858 0.75000000 1.0
Ir Ir25 1 0.65226142 0.65226142 0.25000000 1.0
Ir Ir26 1 0.34773858 0.34773858 0.25000000 1.0
Ir Ir27 1 0.34773858 0.65226142 0.75000000 1.0
Ru Ru28 1 0.50000000 0.00000000 0.13159700 1.0
Ru Ru29 1 0.50000000 0.00000000 0.63159700 1.0
Ru Ru30 1 0.00000000 0.50000000 0.86840300 1.0
Ru Ru31 1 0.00000000 0.50000000 0.36840300 1.0
