Tm2P3Ir4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295216 · Space group: P-62m (#189)
Basic Information
Formula
Tm2P3Ir4
MP-ID
mp-3295216
Elements
3
Sites
36
Density
14.0417
g/cm³
Volume
567.47
ų
Cell a
12.8737
Å
Cell b
12.8737
Å
Cell c
3.9537
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 13.76 | 6.4369 | 2.8 | (2,-1,-1,0) |
| 21.08 | 4.2139 | 2.2 | (3,-1,-2,0) |
| 26.46 | 3.3690 | 2.7 | (2,-1,-1,1) |
| 27.72 | 3.2184 | 20.0 | (4,-2,-2,0) |
| 31.02 | 2.8833 | 14.1 | (3,-1,-2,1) |
| 33.08 | 2.7079 | 2.0 | (3,0,-3,1) |
| 35.08 | 2.5578 | 3.2 | (5,-2,-3,0) |
| 35.98 | 2.4960 | 100.0 | (4,-2,-2,1) |
| 36.90 | 2.4357 | 16.3 | (4,-1,-3,1) |
| 36.95 | 2.4329 | 8.0 | (5,-1,-4,0) |
| 39.56 | 2.2781 | 2.3 | (4,0,-4,1) |
| 40.45 | 2.2298 | 4.6 | (5,0,-5,0) |
| 42.11 | 2.1456 | 3.3 | (6,-3,-3,0) |
| 42.93 | 2.1070 | 4.1 | (6,-2,-4,0) |
| 43.69 | 2.0720 | 6.0 | (5,-1,-4,1) |
| 45.29 | 2.0024 | 5.8 | (6,-1,-5,0) |
| 45.29 | 2.0024 | 2.9 | (6,-5,-1,0) |
| 45.91 | 1.9769 | 19.9 | (0,0,0,2) |
| 46.77 | 1.9422 | 8.5 | (5,0,-5,1) |
| 48.26 | 1.8858 | 2.4 | (6,-3,-3,1) |
| 49.02 | 1.8582 | 15.2 | (6,0,-6,0) |
| 49.75 | 1.8329 | 7.6 | (7,-3,-4,0) |
| 51.13 | 1.7864 | 2.6 | (6,-1,-5,1) |
| 54.47 | 1.6845 | 6.6 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-1.13396
eV/atom
Energy/atom
-35.21016
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.2102
eV/atom
Volume/atom
15.76
ų
c/a Ratio
0.3071
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
1.3357
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.452%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3932
smaller = more stable mixing
VEC
8.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.405
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Ir-rich Multi-Component
Matrix Element
Ir · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295216
Reference Citation
The crystal structure and related material properties of Tm2P3Ir4 were obtained from the Materials Project database (MP-ID: mp-3295216, 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_Tm2P3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.87373537
_cell_length_b 12.87373531
_cell_length_c 3.95372348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2P3Ir4
_chemical_formula_sum 'Tm8 P12 Ir16'
_cell_volume 567.47415592
_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
Tm Tm0 1 0.44553723 0.44553723 0.00000000 1.0
Tm Tm1 1 0.55446277 1.00000000 0.00000000 1.0
Tm Tm2 1 1.00000000 0.55446277 0.00000000 1.0
Tm Tm3 1 0.66666700 0.33333300 0.00000000 1.0
Tm Tm4 1 0.33333300 0.66666700 0.00000000 1.0
Tm Tm5 1 0.81496747 0.81496747 0.50000000 1.0
Tm Tm6 1 0.18503253 0.00000000 0.50000000 1.0
Tm Tm7 1 0.00000000 0.18503253 0.50000000 1.0
P P8 1 0.65308832 0.65308832 0.00000000 1.0
P P9 1 0.34691168 0.00000000 0.00000000 1.0
P P10 1 0.00000000 0.34691168 0.00000000 1.0
P P11 1 0.48319542 0.31007085 0.50000000 1.0
P P12 1 0.68992915 0.17312357 0.50000000 1.0
P P13 1 0.82687643 0.51680458 0.50000000 1.0
P P14 1 0.51680458 0.82687643 0.50000000 1.0
P P15 1 0.17312357 0.68992915 0.50000000 1.0
P P16 1 0.82459872 0.00000000 0.00000000 1.0
P P17 1 0.00000000 0.82459872 0.00000000 1.0
P P18 1 0.31007085 0.48319542 0.50000000 1.0
P P19 1 0.17540128 0.17540128 0.00000000 1.0
Ir Ir20 1 0.18934156 0.36846917 0.00000000 1.0
Ir Ir21 1 0.17912662 0.81065844 0.00000000 1.0
Ir Ir22 1 0.82087338 0.63153083 0.00000000 1.0
Ir Ir23 1 0.81065844 0.17912662 0.00000000 1.0
Ir Ir24 1 0.36846917 0.18934156 0.00000000 1.0
Ir Ir25 1 0.13527590 0.49403676 0.50000000 1.0
Ir Ir26 1 0.35876086 0.86472410 0.50000000 1.0
Ir Ir27 1 0.50596324 0.64123914 0.50000000 1.0
Ir Ir28 1 0.64123914 0.50596324 0.50000000 1.0
Ir Ir29 1 0.86472410 0.35876086 0.50000000 1.0
Ir Ir30 1 0.49403676 0.13527590 0.50000000 1.0
Ir Ir31 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir32 1 0.72700220 1.00000000 0.50000000 1.0
Ir Ir33 1 1.00000000 0.72700220 0.50000000 1.0
Ir Ir34 1 0.63153083 0.82087338 0.00000000 1.0
Ir Ir35 1 0.27299780 0.27299780 0.50000000 1.0
