Tb6P13Ir20
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292396 · Space group: P-3 (#147)
Basic Information
Formula
Tb6P13Ir20
MP-ID
mp-3292396
Elements
3
Sites
39
Density
14.2771
g/cm³
Volume
604.86
ų
Cell a
13.2672
Å
Cell b
13.2672
Å
Cell c
3.9680
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 7.69 | 11.4897 | 5.1 | (1,0,-1,0) |
| 7.69 | 11.4897 | 2.6 | (0,1,-1,0) |
| 13.35 | 6.6336 | 2.1 | (2,-1,-1,0) |
| 20.45 | 4.3427 | 5.8 | (3,-1,-2,0) |
| 27.32 | 3.2649 | 1.5 | (2,0,-2,1) |
| 28.00 | 3.1867 | 30.4 | (4,-1,-3,0) |
| 30.52 | 2.9293 | 3.3 | (3,-1,-2,1) |
| 30.52 | 2.9293 | 6.8 | (3,-2,-1,1) |
| 34.01 | 2.6359 | 3.8 | (5,-2,-3,0) |
| 35.27 | 2.5448 | 3.4 | (4,-2,-2,1) |
| 35.81 | 2.5073 | 5.7 | (5,-1,-4,0) |
| 35.81 | 2.5073 | 1.0 | (1,-5,4,0) |
| 36.15 | 2.4846 | 50.3 | (4,-1,-3,1) |
| 36.15 | 2.4846 | 100.0 | (3,-4,1,1) |
| 38.70 | 2.3268 | 10.7 | (4,0,-4,1) |
| 40.81 | 2.2112 | 1.2 | (6,-3,-3,0) |
| 41.11 | 2.1956 | 6.6 | (5,-2,-3,1) |
| 41.59 | 2.1714 | 3.6 | (6,-2,-4,0) |
| 41.59 | 2.1714 | 1.8 | (4,-6,2,0) |
| 42.66 | 2.1196 | 1.3 | (5,-1,-4,1) |
| 43.87 | 2.0636 | 6.2 | (6,-1,-5,0) |
| 45.73 | 1.9840 | 26.1 | (0,0,0,2) |
| 47.75 | 1.9048 | 9.9 | (6,-4,-2,1) |
| 48.18 | 1.8889 | 3.9 | (7,-3,-4,0) |
Energy Properties
Formation Energy/atom
-0.95247
eV/atom
Energy/atom
-35.60818
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.6082
eV/atom
Volume/atom
15.51
ų
c/a Ratio
0.2991
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0094
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.513
Element Family
5d-TM
Solute Fraction
0.487
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9967
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2862
J/mol·K
Ω Parameter
1.1089
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.949%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3955
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
13.159
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9072
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.502
Family
Interstitial Alloy
Matrix Element
Ir · 0.513
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292396
Reference Citation
The crystal structure and related material properties of Tb6P13Ir20 were obtained from the Materials Project database (MP-ID: mp-3292396, 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_Tb6P13Ir20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.26715010
_cell_length_b 13.26714812
_cell_length_c 3.96800681
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6P13Ir20
_chemical_formula_sum 'Tb6 P13 Ir20'
_cell_volume 604.86474401
_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 0.52544833 0.71654132 0.24897869 1.0
Tb Tb1 1 0.28345868 0.80890700 0.24897869 1.0
Tb Tb2 1 0.19109300 0.47455167 0.24897869 1.0
Tb Tb3 1 0.47455167 0.28345868 0.75102131 1.0
Tb Tb4 1 0.71654132 0.19109300 0.75102131 1.0
Tb Tb5 1 0.80890700 0.52544833 0.75102131 1.0
P P6 1 0.52652871 0.14011196 0.25006672 1.0
P P7 1 0.85988804 0.38641675 0.25006672 1.0
P P8 1 0.61358325 0.47347129 0.25006672 1.0
P P9 1 0.94343733 0.71076079 0.25987664 1.0
P P10 1 0.28923921 0.23267654 0.25987664 1.0
P P11 1 0.76732346 0.05656267 0.25987664 1.0
P P12 1 0.38641675 0.52652871 0.74993328 1.0
P P13 1 0.47347129 0.85988804 0.74993328 1.0
P P14 1 0.14011196 0.61358325 0.74993328 1.0
P P15 1 0.71076079 0.76732346 0.74012336 1.0
P P16 1 0.23267654 0.94343733 0.74012336 1.0
P P17 1 0.05656267 0.28923921 0.74012336 1.0
P P18 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir19 1 0.33333300 0.66666700 0.74914601 1.0
Ir Ir20 1 0.91824758 0.24751328 0.24939219 1.0
Ir Ir21 1 0.75248672 0.67073331 0.24939219 1.0
Ir Ir22 1 0.32926669 0.08175242 0.24939219 1.0
Ir Ir23 1 0.43480578 0.01822446 0.75049875 1.0
Ir Ir24 1 0.98177554 0.41658232 0.75049875 1.0
Ir Ir25 1 0.58341768 0.56519422 0.75049875 1.0
Ir Ir26 1 0.66666700 0.33333300 0.25085399 1.0
Ir Ir27 1 0.09839468 0.18582588 0.25470708 1.0
Ir Ir28 1 0.81417412 0.91256881 0.25470708 1.0
Ir Ir29 1 0.08743119 0.90160532 0.25470708 1.0
Ir Ir30 1 0.01822446 0.58341768 0.24950125 1.0
Ir Ir31 1 0.41658232 0.43480578 0.24950125 1.0
Ir Ir32 1 0.56519422 0.98177554 0.24950125 1.0
Ir Ir33 1 0.67073331 0.91824758 0.75060781 1.0
Ir Ir34 1 0.08175242 0.75248672 0.75060781 1.0
Ir Ir35 1 0.24751328 0.32926669 0.75060781 1.0
Ir Ir36 1 0.90160532 0.81417412 0.74529292 1.0
Ir Ir37 1 0.18582588 0.08743119 0.74529292 1.0
Ir Ir38 1 0.91256881 0.09839468 0.74529292 1.0
