Tm3P6Ir8Ru
高熵材料 HEAMP-ID: mp-3295266 · Space group: Pmmn (#59)
Basic Information
Formula
Tm3P6Ir8Ru
MP-ID
mp-3295266
Elements
4
Sites
36
Density
14.0076
g/cm³
Volume
552.77
ų
Cell a
3.9465
Å
Cell b
11.0986
Å
Cell c
12.6202
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.04 | 6.3101 | 1.7 | (0,0,2) |
| 21.12 | 4.2067 | 4.4 | (0,0,3) |
| 25.08 | 3.5501 | 1.2 | (0,3,1) |
| 27.96 | 3.1915 | 15.9 | (0,3,2) |
| 28.29 | 3.1551 | 11.9 | (0,0,4) |
| 28.64 | 3.1165 | 5.9 | (1,2,1) |
| 31.07 | 2.8782 | 3.3 | (1,0,3) |
| 31.21 | 2.8654 | 2.6 | (1,2,2) |
| 35.34 | 2.5399 | 3.1 | (0,4,2) |
| 35.57 | 2.5241 | 1.5 | (0,0,5) |
| 36.20 | 2.4816 | 100.0 | (1,3,2) |
| 36.46 | 2.4643 | 39.2 | (1,0,4) |
| 37.38 | 2.4057 | 5.6 | (1,1,4) |
| 38.88 | 2.3162 | 1.3 | (0,4,3) |
| 39.21 | 2.2976 | 5.1 | (0,2,5) |
| 39.68 | 2.2717 | 3.3 | (1,3,3) |
| 40.03 | 2.2522 | 1.5 | (1,2,4) |
| 40.37 | 2.2340 | 2.9 | (1,4,1) |
| 41.30 | 2.1862 | 3.0 | (0,5,1) |
| 43.40 | 2.0850 | 1.1 | (0,3,5) |
| 44.16 | 2.0510 | 2.5 | (1,3,4) |
| 45.99 | 1.9732 | 24.1 | (2,0,0) |
| 46.15 | 1.9668 | 3.0 | (0,2,6) |
| 46.24 | 1.9632 | 3.7 | (0,5,3) |
Energy Properties
Formation Energy/atom
-1.00727
eV/atom
Energy/atom
-34.54477
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.5448
eV/atom
Volume/atom
15.35
ų
c/a Ratio
3.1979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
1.3497
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.279%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3526
smaller = more stable mixing
VEC
8.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
12.936
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295266
Reference Citation
The crystal structure and related material properties of Tm3P6Ir8Ru were obtained from the Materials Project database (MP-ID: mp-3295266, 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_Tm3P6Ir8Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94647136
_cell_length_b 11.09857070
_cell_length_c 12.62023012
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3P6Ir8Ru
_chemical_formula_sum 'Tm6 P12 Ir16 Ru2'
_cell_volume 552.76849511
_cell_formula_units_Z 2
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 0.00000000 0.50000000 0.52423131 1.0
Tm Tm1 1 0.50000000 0.00000000 0.47576869 1.0
Tm Tm2 1 0.50000000 0.82030317 0.20831510 1.0
Tm Tm3 1 0.50000000 0.17969683 0.20831510 1.0
Tm Tm4 1 0.00000000 0.67969683 0.79168490 1.0
Tm Tm5 1 0.00000000 0.32030317 0.79168490 1.0
P P6 1 0.50000000 0.50000000 0.87790549 1.0
P P7 1 0.00000000 0.00000000 0.12209451 1.0
P P8 1 0.50000000 0.50000000 0.35455088 1.0
P P9 1 0.00000000 0.00000000 0.64544912 1.0
P P10 1 0.50000000 0.31704944 0.61893921 1.0
P P11 1 0.50000000 0.68295056 0.61893921 1.0
P P12 1 0.00000000 0.18295056 0.38106079 1.0
P P13 1 0.00000000 0.81704944 0.38106079 1.0
P P14 1 0.50000000 0.84209033 0.88665126 1.0
P P15 1 0.50000000 0.15790967 0.88665126 1.0
P P16 1 0.00000000 0.65790967 0.11334874 1.0
P P17 1 0.00000000 0.34209033 0.11334874 1.0
Ir Ir18 1 0.50000000 0.50000000 0.70106127 1.0
Ir Ir19 1 0.00000000 0.00000000 0.29893873 1.0
Ir Ir20 1 0.00000000 0.50000000 0.99837174 1.0
Ir Ir21 1 0.50000000 0.00000000 0.00162826 1.0
Ir Ir22 1 0.50000000 0.33194232 0.98259974 1.0
Ir Ir23 1 0.50000000 0.66805768 0.98259974 1.0
Ir Ir24 1 0.00000000 0.16805768 0.01740026 1.0
Ir Ir25 1 0.00000000 0.83194232 0.01740026 1.0
Ir Ir26 1 0.50000000 0.30224861 0.43308090 1.0
Ir Ir27 1 0.50000000 0.69775139 0.43308090 1.0
Ir Ir28 1 0.00000000 0.19775139 0.56691910 1.0
Ir Ir29 1 0.00000000 0.80224861 0.56691910 1.0
Ir Ir30 1 0.50000000 0.87070894 0.71055582 1.0
Ir Ir31 1 0.50000000 0.12929106 0.71055582 1.0
Ir Ir32 1 0.00000000 0.62929106 0.28944418 1.0
Ir Ir33 1 0.00000000 0.37070894 0.28944418 1.0
Ru Ru34 1 0.50000000 0.50000000 0.17040573 1.0
Ru Ru35 1 0.00000000 0.00000000 0.82959427 1.0
