Tm5Bi2Ir
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292146 · Space group: Pnma (#62)
Basic Information
Formula
Tm5Bi2Ir
MP-ID
mp-3292146
Elements
3
Sites
32
Density
11.2105
g/cm³
Volume
861.99
ų
Cell a
7.9424
Å
Cell b
8.7998
Å
Cell c
12.3332
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 13.26 | 6.6776 | 2.0 | (1,0,1) |
| 14.36 | 6.1666 | 2.7 | (0,0,2) |
| 15.03 | 5.8960 | 4.6 | (1,1,0) |
| 18.21 | 4.8709 | 1.3 | (1,0,2) |
| 20.84 | 4.2616 | 2.4 | (1,1,2) |
| 22.39 | 3.9712 | 9.2 | (2,0,0) |
| 23.54 | 3.7801 | 1.5 | (2,0,1) |
| 24.22 | 3.6740 | 7.9 | (1,2,1) |
| 24.38 | 3.6510 | 15.5 | (1,0,3) |
| 24.86 | 3.5817 | 3.3 | (0,2,2) |
| 27.31 | 3.2650 | 13.7 | (1,2,2) |
| 28.60 | 3.1217 | 3.6 | (2,1,2) |
| 28.96 | 3.0833 | 4.5 | (0,0,4) |
| 31.12 | 2.8743 | 60.4 | (1,0,4) |
| 31.19 | 2.8672 | 100.0 | (2,2,1) |
| 31.32 | 2.8562 | 22.1 | (2,0,3) |
| 31.85 | 2.8097 | 75.5 | (1,2,3) |
| 32.54 | 2.7516 | 18.6 | (1,3,0) |
| 32.78 | 2.7323 | 9.6 | (1,1,4) |
| 33.36 | 2.6856 | 4.2 | (1,3,1) |
| 33.70 | 2.6597 | 63.2 | (2,2,2) |
| 33.84 | 2.6489 | 2.9 | (0,3,2) |
| 34.65 | 2.5885 | 22.8 | (3,0,1) |
| 35.41 | 2.5352 | 3.9 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.88854
eV/atom
Energy/atom
-44.00968
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.0097
eV/atom
Volume/atom
26.94
ų
c/a Ratio
1.5528
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.3821
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.003920
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
4.9289
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.882%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4052
smaller = more stable mixing
VEC
10.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.452
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292146
Reference Citation
The crystal structure and related material properties of Tm5Bi2Ir were obtained from the Materials Project database (MP-ID: mp-3292146, 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_Tm5Bi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94244120
_cell_length_b 8.79975029
_cell_length_c 12.33323475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Bi2Ir
_chemical_formula_sum 'Tm20 Bi8 Ir4'
_cell_volume 861.98826662
_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 0.66364449 0.75000000 0.70674690 1.0
Tm Tm1 1 0.33635551 0.25000000 0.29325310 1.0
Tm Tm2 1 0.16364449 0.25000000 0.79325310 1.0
Tm Tm3 1 0.83635551 0.75000000 0.20674690 1.0
Tm Tm4 1 0.12411514 0.75000000 0.80948112 1.0
Tm Tm5 1 0.87588486 0.25000000 0.19051888 1.0
Tm Tm6 1 0.62411514 0.25000000 0.69051888 1.0
Tm Tm7 1 0.37588486 0.75000000 0.30948112 1.0
Tm Tm8 1 0.56005109 0.75000000 0.99856852 1.0
Tm Tm9 1 0.43994891 0.25000000 0.00143148 1.0
Tm Tm10 1 0.06005109 0.25000000 0.50143148 1.0
Tm Tm11 1 0.93994891 0.75000000 0.49856852 1.0
Tm Tm12 1 0.82784297 0.45652162 0.93302455 1.0
Tm Tm13 1 0.17215703 0.54347838 0.06697545 1.0
Tm Tm14 1 0.32784297 0.54347838 0.56697545 1.0
Tm Tm15 1 0.17215703 0.95652162 0.06697545 1.0
Tm Tm16 1 0.67215703 0.45652162 0.43302455 1.0
Tm Tm17 1 0.82784297 0.04347838 0.93302455 1.0
Tm Tm18 1 0.67215703 0.04347838 0.43302455 1.0
Tm Tm19 1 0.32784297 0.95652162 0.56697545 1.0
Bi Bi20 1 0.93694165 0.00968724 0.67215420 1.0
Bi Bi21 1 0.06305835 0.99031276 0.32784580 1.0
Bi Bi22 1 0.43694165 0.99031276 0.82784580 1.0
Bi Bi23 1 0.06305835 0.50968724 0.32784580 1.0
Bi Bi24 1 0.56305835 0.00968724 0.17215420 1.0
Bi Bi25 1 0.93694165 0.49031276 0.67215420 1.0
Bi Bi26 1 0.56305835 0.49031276 0.17215420 1.0
Bi Bi27 1 0.43694165 0.50968724 0.82784580 1.0
Ir Ir28 1 0.92652969 0.75000000 0.99090043 1.0
Ir Ir29 1 0.07347031 0.25000000 0.00909957 1.0
Ir Ir30 1 0.42652969 0.25000000 0.50909957 1.0
Ir Ir31 1 0.57347031 0.75000000 0.49090043 1.0
