Tm5Cr3(P3Ir4)4
High-Entropy Materials HEAMP-ID: mp-3294877 · Space group: P-62m (#189)
Basic Information
Formula
Tm5Cr3(P3Ir4)4
MP-ID
mp-3294877
Elements
4
Sites
36
Density
13.6819
g/cm³
Volume
539.82
ų
Cell a
12.6592
Å
Cell b
12.6592
Å
Cell c
3.8896
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 |
|---|---|---|---|
| 16.17 | 5.4816 | 4.4 | (2,0,-2,0) |
| 21.44 | 4.1437 | 6.8 | (3,-1,-2,0) |
| 26.90 | 3.3139 | 3.3 | (2,-1,-1,1) |
| 28.13 | 3.1722 | 3.6 | (2,0,-2,1) |
| 28.20 | 3.1648 | 19.3 | (4,-2,-2,0) |
| 29.37 | 3.0406 | 1.1 | (1,3,-4,0) |
| 29.37 | 3.0406 | 2.2 | (4,-1,-3,0) |
| 31.55 | 2.8360 | 15.9 | (3,-1,-2,1) |
| 33.65 | 2.6633 | 1.4 | (3,0,-3,1) |
| 35.70 | 2.5151 | 4.5 | (5,-2,-3,0) |
| 36.61 | 2.4549 | 100.0 | (4,-2,-2,1) |
| 37.55 | 2.3955 | 10.0 | (4,-1,-3,1) |
| 37.60 | 2.3924 | 9.0 | (5,-1,-4,0) |
| 40.25 | 2.2405 | 3.1 | (4,0,-4,1) |
| 41.17 | 2.1926 | 4.0 | (5,0,-5,0) |
| 42.86 | 2.1099 | 2.6 | (6,-3,-3,0) |
| 43.69 | 2.0719 | 2.7 | (4,2,-6,0) |
| 43.69 | 2.0719 | 1.3 | (6,-2,-4,0) |
| 44.46 | 2.0378 | 2.8 | (4,1,-5,1) |
| 44.46 | 2.0378 | 1.4 | (5,-1,-4,1) |
| 46.10 | 1.9691 | 6.7 | (6,-1,-5,0) |
| 46.71 | 1.9448 | 19.2 | (0,0,0,2) |
| 47.61 | 1.9101 | 9.2 | (5,0,-5,1) |
| 49.12 | 1.8546 | 2.9 | (3,3,-6,1) |
Energy Properties
Formation Energy/atom
-0.95882
eV/atom
Energy/atom
-33.36438
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3644
eV/atom
Volume/atom
15.00
ų
c/a Ratio
0.3073
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.0743
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.013100
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
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
2.1880
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.637%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3423
smaller = more stable mixing
VEC
7.972
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.065
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294877
Reference Citation
The crystal structure and related material properties of Tm5Cr3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3294877, 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_Tm5Cr3(P3Ir4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.65920790
_cell_length_b 12.65920858
_cell_length_c 3.88961358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Cr3(P3Ir4)4
_chemical_formula_sum 'Tm5 Cr3 P12 Ir16'
_cell_volume 539.82150923
_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
Tm Tm0 1 0.33333300 0.66666700 0.50000000 1.0
Tm Tm1 1 0.66666700 0.33333300 0.50000000 1.0
Tm Tm2 1 0.00000000 0.81300513 0.00000000 1.0
Tm Tm3 1 0.18699487 0.18699487 0.00000000 1.0
Tm Tm4 1 0.81300513 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.45314725 0.50000000 1.0
Cr Cr6 1 0.54685275 0.54685275 0.50000000 1.0
Cr Cr7 1 0.45314725 0.00000000 0.50000000 1.0
P P8 1 1.00000000 0.64271148 0.50000000 1.0
P P9 1 0.35728852 0.35728852 0.50000000 1.0
P P10 1 0.64271148 0.00000000 0.50000000 1.0
P P11 1 0.51745443 0.68695372 0.00000000 1.0
P P12 1 0.31304628 0.83050071 0.00000000 1.0
P P13 1 0.16949929 0.48254557 0.00000000 1.0
P P14 1 0.48254557 0.16949929 0.00000000 1.0
P P15 1 0.68695372 0.51745443 0.00000000 1.0
P P16 1 0.83050071 0.31304628 0.00000000 1.0
P P17 1 1.00000000 0.17659522 0.50000000 1.0
P P18 1 0.82340478 0.82340478 0.50000000 1.0
P P19 1 0.17659522 0.00000000 0.50000000 1.0
Ir Ir20 1 0.50654737 0.86820564 0.00000000 1.0
Ir Ir21 1 0.13179436 0.63834273 0.00000000 1.0
Ir Ir22 1 0.36165727 0.49345263 0.00000000 1.0
Ir Ir23 1 0.49345263 0.36165727 0.00000000 1.0
Ir Ir24 1 0.86820564 0.50654737 0.00000000 1.0
Ir Ir25 1 0.63834273 0.13179436 0.00000000 1.0
Ir Ir26 1 0.00000000 0.28060832 0.00000000 1.0
Ir Ir27 1 0.71939168 0.71939168 0.00000000 1.0
Ir Ir28 1 0.28060832 0.00000000 0.00000000 1.0
Ir Ir29 1 0.62584310 0.80545722 0.50000000 1.0
Ir Ir30 1 0.19454278 0.82038489 0.50000000 1.0
Ir Ir31 1 0.17961511 0.37415690 0.50000000 1.0
Ir Ir32 1 0.37415690 0.17961511 0.50000000 1.0
Ir Ir33 1 0.80545722 0.62584310 0.50000000 1.0
Ir Ir34 1 0.82038489 0.19454278 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0
