Tb4ScIr2Ru
高熵材料 HEAMP-ID: mp-3295317 · Space group: P4/ncc (#130)
Basic Information
Formula
Tb4ScIr2Ru
MP-ID
mp-3295317
Elements
4
Sites
32
Density
10.7234
g/cm³
Volume
722.33
ų
Cell a
10.6731
Å
Cell b
10.6731
Å
Cell c
6.3409
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 |
|---|---|---|---|
| 11.73 | 7.5470 | 5.7 | (1,1,0) |
| 16.61 | 5.3366 | 4.7 | (2,0,0) |
| 23.33 | 3.8135 | 41.0 | (2,1,1) |
| 23.58 | 3.7735 | 3.3 | (2,2,0) |
| 26.41 | 3.3751 | 4.3 | (3,1,0) |
| 28.15 | 3.1705 | 12.9 | (0,0,2) |
| 29.39 | 3.0392 | 28.6 | (1,0,2) |
| 29.99 | 2.9794 | 83.6 | (3,1,1) |
| 30.58 | 2.9230 | 4.2 | (1,1,2) |
| 32.86 | 2.7257 | 7.2 | (2,0,2) |
| 33.41 | 2.6823 | 100.0 | (3,2,1) |
| 33.59 | 2.6683 | 5.1 | (4,0,0) |
| 33.94 | 2.6410 | 60.6 | (2,1,2) |
| 35.69 | 2.5157 | 9.1 | (3,3,0) |
| 37.53 | 2.3966 | 90.6 | (4,1,1) |
| 37.69 | 2.3866 | 53.2 | (4,2,0) |
| 38.02 | 2.3670 | 25.9 | (3,0,2) |
| 38.98 | 2.3108 | 30.8 | (3,1,2) |
| 40.38 | 2.2336 | 27.1 | (4,2,1) |
| 41.75 | 2.1637 | 14.3 | (3,2,2) |
| 43.22 | 2.0932 | 12.6 | (5,1,0) |
| 44.37 | 2.0415 | 21.4 | (4,0,2) |
| 44.80 | 2.0231 | 4.4 | (4,3,1) |
| 45.64 | 1.9877 | 1.1 | (5,1,1) |
Energy Properties
Formation Energy/atom
-0.77968
eV/atom
Energy/atom
-34.08561
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.0856
eV/atom
Volume/atom
22.57
ų
c/a Ratio
0.5941
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0391
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
2.0388
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5140
smaller = more stable mixing
VEC
8.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.150
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295317
Reference Citation
The crystal structure and related material properties of Tb4ScIr2Ru were obtained from the Materials Project database (MP-ID: mp-3295317, 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_Tb4ScIr2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67309001
_cell_length_b 10.67309001
_cell_length_c 6.34094419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ScIr2Ru
_chemical_formula_sum 'Tb16 Sc4 Ir8 Ru4'
_cell_volume 722.32770805
_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 0.28967091 0.08509488 0.37744634 1.0
Tb Tb1 1 0.28967091 0.91490512 0.87744634 1.0
Tb Tb2 1 0.71032909 0.08509488 0.87744634 1.0
Tb Tb3 1 0.71032909 0.91490512 0.37744634 1.0
Tb Tb4 1 0.58509488 0.78967091 0.87744634 1.0
Tb Tb5 1 0.58509488 0.21032909 0.37744634 1.0
Tb Tb6 1 0.41490512 0.78967091 0.37744634 1.0
Tb Tb7 1 0.41490512 0.21032909 0.87744634 1.0
Tb Tb8 1 0.21032909 0.41490512 0.62255366 1.0
Tb Tb9 1 0.21032909 0.58509488 0.12255366 1.0
Tb Tb10 1 0.78967091 0.41490512 0.12255366 1.0
Tb Tb11 1 0.78967091 0.58509488 0.62255366 1.0
Tb Tb12 1 0.91490512 0.71032909 0.12255366 1.0
Tb Tb13 1 0.91490512 0.28967091 0.62255366 1.0
Tb Tb14 1 0.08509488 0.71032909 0.62255366 1.0
Tb Tb15 1 0.08509488 0.28967091 0.12255366 1.0
Sc Sc16 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc17 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc18 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.85375291 0.14624709 0.25000000 1.0
Ir Ir21 1 0.85375291 0.85375291 0.75000000 1.0
Ir Ir22 1 0.14624709 0.14624709 0.75000000 1.0
Ir Ir23 1 0.14624709 0.85375291 0.25000000 1.0
Ir Ir24 1 0.64624709 0.35375291 0.75000000 1.0
Ir Ir25 1 0.64624709 0.64624709 0.25000000 1.0
Ir Ir26 1 0.35375291 0.35375291 0.25000000 1.0
Ir Ir27 1 0.35375291 0.64624709 0.75000000 1.0
Ru Ru28 1 0.50000000 0.00000000 0.12438607 1.0
Ru Ru29 1 0.50000000 0.00000000 0.62438607 1.0
Ru Ru30 1 0.00000000 0.50000000 0.87561393 1.0
Ru Ru31 1 0.00000000 0.50000000 0.37561393 1.0
