Tm2BeRu2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3252355 · Space group: Immm (#71)
Basic Information
Formula
Tm2BeRu2
MP-ID
mp-3252355
Elements
3
Sites
5
Density
10.4920
g/cm³
Volume
86.89
ų
Cell a
5.4526
Å
Cell b
5.4526
Å
Cell c
5.4526
Å
α Angle
143.95
°
β Angle
110.85
°
γ Angle
80.54
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.86 | 4.9659 | 17.1 | (1,0,0) |
| 21.36 | 4.1603 | 3.3 | (1,1,-1) |
| 28.54 | 3.1273 | 9.1 | (1,0,-1) |
| 28.85 | 3.0944 | 7.0 | (1,-1,1) |
| 30.16 | 2.9629 | 77.8 | (1,-1,0) |
| 35.47 | 2.5310 | 32.3 | (2,1,-1) |
| 36.18 | 2.4829 | 100.0 | (2,0,0) |
| 37.26 | 2.4134 | 63.7 | (2,0,-1) |
| 41.03 | 2.1996 | 57.3 | (2,-1,0) |
| 42.17 | 2.1428 | 58.5 | (2,1,-2) |
| 43.51 | 2.0802 | 15.5 | (2,2,-2) |
| 45.29 | 2.0023 | 2.5 | (2,-1,1) |
| 51.95 | 1.7602 | 7.7 | (2,-2,1) |
| 51.95 | 1.7601 | 7.7 | (1,-1,2) |
| 53.85 | 1.7025 | 2.5 | (3,1,-2) |
| 53.85 | 1.7025 | 2.5 | (2,2,-1) |
| 54.37 | 1.6874 | 20.0 | (1,-1,-1) |
| 55.52 | 1.6553 | 3.9 | (3,0,0) |
| 55.52 | 1.6553 | 3.9 | (0,3,-3) |
| 56.79 | 1.6210 | 21.4 | (3,-1,0) |
| 57.33 | 1.6071 | 12.0 | (3,2,-2) |
| 59.77 | 1.5472 | 15.0 | (2,-2,2) |
| 62.20 | 1.4925 | 1.7 | (3,2,-3) |
| 66.61 | 1.4040 | 10.4 | (3,0,-2) |
Energy Properties
Formation Energy/atom
-0.46948
eV/atom
Energy/atom
-25.55530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5553
eV/atom
Volume/atom
17.38
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Tm · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.5700
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.126%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4294
smaller = more stable mixing
VEC
8.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.631
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3252355
Reference Citation
The crystal structure and related material properties of Tm2BeRu2 were obtained from the Materials Project database (MP-ID: mp-3252355, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tm2BeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45262371
_cell_length_b 5.45262338
_cell_length_c 5.45262331
_cell_angle_alpha 143.94641760
_cell_angle_beta 110.84590080
_cell_angle_gamma 80.54211072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2BeRu2
_chemical_formula_sum 'Tm2 Be1 Ru2'
_cell_volume 86.89236682
_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 0.70407302 0.20407402 0.49999900 1.0
Tm Tm1 1 0.29592598 0.79592698 0.50000100 1.0
Be Be2 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru3 1 0.75355581 0.50000000 0.25355581 1.0
Ru Ru4 1 0.24644319 0.50000100 0.74644419 1.0
