Tb5Si3P9Ir19
高熵材料 HEAMP-ID: mp-3295491 · Space group: Pm (#6)
Basic Information
Formula
Tb5Si3P9Ir19
MP-ID
mp-3295491
Elements
4
Sites
36
Density
14.4800
g/cm³
Volume
551.58
ų
Cell a
12.7512
Å
Cell b
12.6471
Å
Cell c
3.9446
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.88
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.04 | 10.9905 | 1.8 | (1,-1,0) |
| 8.06 | 10.9661 | 2.3 | (0,1,0) |
| 13.89 | 6.3754 | 4.5 | (2,-1,0) |
| 13.92 | 6.3612 | 4.6 | (1,1,0) |
| 14.01 | 6.3235 | 3.7 | (1,-2,0) |
| 21.27 | 4.1780 | 1.8 | (3,-1,0) |
| 21.30 | 4.1713 | 1.3 | (2,1,0) |
| 21.38 | 4.1567 | 1.7 | (1,2,0) |
| 21.45 | 4.1431 | 2.0 | (2,-3,0) |
| 26.57 | 3.3544 | 2.4 | (2,-1,1) |
| 26.59 | 3.3524 | 2.8 | (1,1,1) |
| 26.63 | 3.3468 | 2.7 | (1,-2,1) |
| 27.99 | 3.1877 | 18.3 | (4,-2,0) |
| 28.05 | 3.1806 | 18.6 | (2,2,0) |
| 28.23 | 3.1618 | 19.9 | (2,-4,0) |
| 31.18 | 2.8682 | 6.5 | (3,-1,1) |
| 31.21 | 2.8661 | 4.8 | (2,1,1) |
| 31.22 | 2.8648 | 5.7 | (3,-2,1) |
| 31.26 | 2.8613 | 5.7 | (1,2,1) |
| 31.31 | 2.8568 | 7.0 | (2,-3,1) |
| 31.33 | 2.8555 | 6.8 | (1,-3,1) |
| 33.27 | 2.6930 | 1.5 | (3,0,1) |
| 33.38 | 2.6844 | 1.0 | (3,-3,1) |
| 33.42 | 2.6812 | 1.6 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.96253
eV/atom
Energy/atom
-35.91530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.9153
eV/atom
Volume/atom
15.32
ų
c/a Ratio
0.3094
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0802
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.528
Element Family
5d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1651
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6868
J/mol·K
Ω Parameter
2.4654
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.060%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3783
smaller = more stable mixing
VEC
7.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.433
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8405
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295491
Reference Citation
The crystal structure and related material properties of Tb5Si3P9Ir19 were obtained from the Materials Project database (MP-ID: mp-3295491, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Tb5Si3P9Ir19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.75118786
_cell_length_b 12.64704575
_cell_length_c 3.94458613
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.87774098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Si3P9Ir19
_chemical_formula_sum 'Tb5 Si3 P9 Ir19'
_cell_volume 551.57621014
_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 0.66294403 0.33245095 0.00000000 1.0
Tb Tb1 1 0.33556681 0.66711010 0.00000000 1.0
Tb Tb2 1 0.81804252 0.81588066 0.50000000 1.0
Tb Tb3 1 0.18249939 0.99907246 0.50000000 1.0
Tb Tb4 1 0.99725368 0.18512487 0.50000000 1.0
Si Si5 1 0.67855659 0.16170848 0.50000000 1.0
Si Si6 1 0.64020514 0.63927499 0.00000000 1.0
Si Si7 1 0.36137934 0.99906961 0.00000000 1.0
P P8 1 0.83190093 0.51708794 0.50000000 1.0
P P9 1 0.48047064 0.32072109 0.50000000 1.0
P P10 1 0.18093569 0.69578186 0.50000000 1.0
P P11 1 0.51818298 0.82393860 0.50000000 1.0
P P12 1 0.30692106 0.48292223 0.50000000 1.0
P P13 1 0.99753898 0.35716642 0.00000000 1.0
P P14 1 0.17412864 0.18114021 0.00000000 1.0
P P15 1 0.81969178 0.99698445 0.00000000 1.0
P P16 1 0.00343694 0.82127062 0.00000000 1.0
Ir Ir17 1 0.80991092 0.18005580 0.00000000 1.0
Ir Ir18 1 0.82509908 0.62652933 0.00000000 1.0
Ir Ir19 1 0.36216724 0.18837974 0.00000000 1.0
Ir Ir20 1 0.18037012 0.79768733 0.00000000 1.0
Ir Ir21 1 0.61983417 0.81862287 0.00000000 1.0
Ir Ir22 1 0.19092337 0.37880927 0.00000000 1.0
Ir Ir23 1 0.47011719 0.44324310 0.00000000 1.0
Ir Ir24 1 0.55822293 0.02681238 0.00000000 1.0
Ir Ir25 1 0.99166393 0.53330901 0.00000000 1.0
Ir Ir26 1 0.28243670 0.28652647 0.50000000 1.0
Ir Ir27 1 0.71826024 0.99665533 0.50000000 1.0
Ir Ir28 1 0.00239290 0.71525646 0.50000000 1.0
Ir Ir29 1 0.86277757 0.35637275 0.50000000 1.0
Ir Ir30 1 0.64804484 0.51407587 0.50000000 1.0
Ir Ir31 1 0.48249810 0.13733146 0.50000000 1.0
Ir Ir32 1 0.37062781 0.87856244 0.50000000 1.0
Ir Ir33 1 0.50678996 0.62960994 0.50000000 1.0
Ir Ir34 1 0.12883798 0.49649402 0.50000000 1.0
Ir Ir35 1 0.99937182 0.99896289 0.00000000 1.0
