TmTh3P7Ir8
High-Entropy Materials HEAMP-ID: mp-3294385 · Space group: P2_1/m (#11)
Basic Information
Formula
TmTh3P7Ir8
MP-ID
mp-3294385
Elements
4
Sites
38
Density
13.2268
g/cm³
Volume
657.75
ų
Cell a
3.9835
Å
Cell b
12.6791
Å
Cell c
13.1547
Å
α Angle
81.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/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 |
|---|---|---|---|
| 6.79 | 13.0229 | 3.2 | (0,0,1) |
| 7.04 | 12.5522 | 6.4 | (0,1,0) |
| 10.46 | 8.4605 | 1.1 | (0,1,-1) |
| 13.60 | 6.5115 | 3.7 | (0,0,2) |
| 14.11 | 6.2761 | 14.6 | (0,2,0) |
| 20.68 | 4.2941 | 1.4 | (0,1,3) |
| 21.00 | 4.2303 | 2.1 | (0,2,-2) |
| 21.24 | 4.1841 | 7.6 | (0,3,0) |
| 21.37 | 4.1581 | 2.0 | (0,3,1) |
| 23.23 | 3.8292 | 1.2 | (0,3,-1) |
| 23.43 | 3.7969 | 7.5 | (1,1,0) |
| 23.60 | 3.7704 | 9.1 | (0,3,2) |
| 24.70 | 3.6040 | 6.4 | (1,1,-1) |
| 26.23 | 3.3980 | 1.7 | (1,0,2) |
| 26.50 | 3.3632 | 3.2 | (1,2,0) |
| 26.56 | 3.3555 | 23.1 | (0,2,-3) |
| 26.91 | 3.3137 | 8.8 | (0,3,-2) |
| 27.31 | 3.2655 | 2.7 | (0,1,4) |
| 27.39 | 3.2557 | 4.8 | (0,0,4) |
| 27.90 | 3.1983 | 6.3 | (1,2,-1) |
| 28.30 | 3.1538 | 12.9 | (0,4,1) |
| 28.44 | 3.1381 | 2.6 | (0,4,0) |
| 28.94 | 3.0848 | 16.3 | (1,2,2) |
| 29.06 | 3.0727 | 13.8 | (0,2,4) |
Energy Properties
Formation Energy/atom
-1.16096
eV/atom
Energy/atom
-39.97339
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.9734
eV/atom
Volume/atom
17.31
ų
c/a Ratio
3.3023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0152
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 · 0.421
Element Family
5d-TM
Solute Fraction
0.579
Interstitial Fraction
0.368
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1785
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7981
J/mol·K
Ω Parameter
1.3947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.600%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3703
smaller = more stable mixing
VEC
6.632
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.942
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8501
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294385
Reference Citation
The crystal structure and related material properties of TmTh3P7Ir8 were obtained from the Materials Project database (MP-ID: mp-3294385, 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_TmTh3P7Ir8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98345820
_cell_length_b 12.67913976
_cell_length_c 13.15464799
_cell_angle_alpha 81.88518666
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTh3P7Ir8
_chemical_formula_sum 'Tm2 Th6 P14 Ir16'
_cell_volume 657.74697910
_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 0.75000000 0.79250201 0.55925772 1.0
Tm Tm1 1 0.25000000 0.20749799 0.44074228 1.0
Th Th2 1 0.75000000 0.48390989 0.70810242 1.0
Th Th3 1 0.25000000 0.51609011 0.29189758 1.0
Th Th4 1 0.75000000 0.71625936 0.90239148 1.0
Th Th5 1 0.25000000 0.10608382 0.79228272 1.0
Th Th6 1 0.75000000 0.89391618 0.20771728 1.0
Th Th7 1 0.25000000 0.28374064 0.09760852 1.0
P P8 1 0.25000000 0.90838324 0.41447953 1.0
P P9 1 0.75000000 0.46964148 0.12754754 1.0
P P10 1 0.25000000 0.53035852 0.87245246 1.0
P P11 1 0.75000000 0.09161676 0.58552047 1.0
P P12 1 0.25000000 0.74634065 0.08478202 1.0
P P13 1 0.75000000 0.25365935 0.91521798 1.0
P P14 1 0.75000000 0.15559580 0.28626006 1.0
P P15 1 0.25000000 0.84440420 0.71373994 1.0
P P16 1 0.25000000 0.05536250 0.09970370 1.0
P P17 1 0.75000000 0.94463750 0.90029630 1.0
P P18 1 0.25000000 0.31410451 0.68530350 1.0
P P19 1 0.75000000 0.68589549 0.31469650 1.0
P P20 1 0.25000000 0.61387199 0.56181554 1.0
P P21 1 0.75000000 0.38612801 0.43818446 1.0
Ir Ir22 1 0.25000000 0.98842798 0.57497553 1.0
Ir Ir23 1 0.75000000 0.01157202 0.42502447 1.0
Ir Ir24 1 0.25000000 0.66426967 0.72690761 1.0
Ir Ir25 1 0.75000000 0.33573033 0.27309239 1.0
Ir Ir26 1 0.25000000 0.55112856 0.04813010 1.0
Ir Ir27 1 0.75000000 0.44887144 0.95186990 1.0
Ir Ir28 1 0.25000000 0.06011327 0.27586291 1.0
Ir Ir29 1 0.75000000 0.93988673 0.72413709 1.0
Ir Ir30 1 0.25000000 0.42272874 0.52593086 1.0
Ir Ir31 1 0.75000000 0.57727126 0.47406914 1.0
Ir Ir32 1 0.25000000 0.91778489 0.99753561 1.0
Ir Ir33 1 0.75000000 0.08221511 0.00246439 1.0
Ir Ir34 1 0.25000000 0.73037619 0.40010416 1.0
Ir Ir35 1 0.75000000 0.26962381 0.59989584 1.0
Ir Ir36 1 0.25000000 0.34062172 0.85827246 1.0
Ir Ir37 1 0.75000000 0.65937828 0.14172754 1.0
