Tb4ScIr2Rh
高熵材料 HEAMP-ID: mp-3293310 · Space group: P4/ncc (#130)
Basic Information
Formula
Tb4ScIr2Rh
MP-ID
mp-3293310
Elements
4
Sites
32
Density
10.6909
g/cm³
Volume
725.66
ų
Cell a
10.7379
Å
Cell b
10.7379
Å
Cell c
6.2936
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 |
|---|---|---|---|
| 11.65 | 7.5928 | 5.1 | (1,1,0) |
| 16.51 | 5.3689 | 7.3 | (2,0,0) |
| 23.30 | 3.8177 | 43.8 | (2,1,1) |
| 23.43 | 3.7964 | 3.0 | (2,2,0) |
| 26.25 | 3.3956 | 6.4 | (3,1,0) |
| 28.36 | 3.1468 | 10.0 | (0,0,2) |
| 29.58 | 3.0198 | 27.1 | (1,0,2) |
| 29.90 | 2.9884 | 100.0 | (3,1,1) |
| 30.76 | 2.9070 | 4.3 | (1,1,2) |
| 32.99 | 2.7149 | 6.6 | (2,0,2) |
| 33.28 | 2.6920 | 96.0 | (3,2,1) |
| 33.38 | 2.6845 | 4.0 | (4,0,0) |
| 34.06 | 2.6320 | 67.6 | (2,1,2) |
| 35.47 | 2.5309 | 9.7 | (3,3,0) |
| 37.37 | 2.4064 | 94.8 | (4,1,1) |
| 37.46 | 2.4011 | 63.3 | (4,2,0) |
| 38.08 | 2.3633 | 26.0 | (3,0,2) |
| 39.02 | 2.3081 | 37.2 | (3,1,2) |
| 40.20 | 2.2434 | 27.3 | (4,2,1) |
| 41.76 | 2.1630 | 13.3 | (3,2,2) |
| 42.95 | 2.1059 | 12.1 | (5,1,0) |
| 44.36 | 2.0423 | 21.3 | (4,0,2) |
| 44.58 | 2.0325 | 3.5 | (4,3,1) |
| 46.02 | 1.9722 | 12.4 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.90249
eV/atom
Energy/atom
-34.04738
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.0474
eV/atom
Volume/atom
22.68
ų
c/a Ratio
0.5861
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 · 0.500
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
1.9354
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5272
smaller = more stable mixing
VEC
8.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.451
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-3293310
Reference Citation
The crystal structure and related material properties of Tb4ScIr2Rh were obtained from the Materials Project database (MP-ID: mp-3293310, 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_Tb4ScIr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73788235
_cell_length_b 10.73788235
_cell_length_c 6.29359080
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ScIr2Rh
_chemical_formula_sum 'Tb16 Sc4 Ir8 Rh4'
_cell_volume 725.66434478
_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 0.28643002 0.08603391 0.38350740 1.0
Tb Tb1 1 0.28643002 0.91396609 0.88350740 1.0
Tb Tb2 1 0.71356998 0.08603391 0.88350740 1.0
Tb Tb3 1 0.71356998 0.91396609 0.38350740 1.0
Tb Tb4 1 0.58603391 0.78643002 0.88350740 1.0
Tb Tb5 1 0.58603391 0.21356998 0.38350740 1.0
Tb Tb6 1 0.41396609 0.78643002 0.38350740 1.0
Tb Tb7 1 0.41396609 0.21356998 0.88350740 1.0
Tb Tb8 1 0.21356998 0.41396609 0.61649260 1.0
Tb Tb9 1 0.21356998 0.58603391 0.11649260 1.0
Tb Tb10 1 0.78643002 0.41396609 0.11649260 1.0
Tb Tb11 1 0.78643002 0.58603391 0.61649260 1.0
Tb Tb12 1 0.91396609 0.71356998 0.11649260 1.0
Tb Tb13 1 0.91396609 0.28643002 0.61649260 1.0
Tb Tb14 1 0.08603391 0.71356998 0.61649260 1.0
Tb Tb15 1 0.08603391 0.28643002 0.11649260 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 0.85212067 0.14787933 0.25000000 1.0
Ir Ir21 1 0.85212067 0.85212067 0.75000000 1.0
Ir Ir22 1 0.14787933 0.14787933 0.75000000 1.0
Ir Ir23 1 0.14787933 0.85212067 0.25000000 1.0
Ir Ir24 1 0.64787933 0.35212067 0.75000000 1.0
Ir Ir25 1 0.64787933 0.64787933 0.25000000 1.0
Ir Ir26 1 0.35212067 0.35212067 0.25000000 1.0
Ir Ir27 1 0.35212067 0.64787933 0.75000000 1.0
Rh Rh28 1 0.50000000 0.00000000 0.12844498 1.0
Rh Rh29 1 0.50000000 0.00000000 0.62844498 1.0
Rh Rh30 1 0.00000000 0.50000000 0.87155502 1.0
Rh Rh31 1 0.00000000 0.50000000 0.37155502 1.0
