TlPd5Se
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1025248 · Space group: P4/mmm (#123)
Basic Information
Formula
TlPd5Se
MP-ID
mp-1025248
Elements
3
Sites
7
Density
11.4257
g/cm³
Volume
118.51
ų
Cell a
4.0724
Å
Cell b
4.0724
Å
Cell c
7.1460
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.39 | 7.1460 | 12.5 | (0,0,1) |
| 25.17 | 3.5382 | 16.1 | (1,0,1) |
| 33.55 | 2.6709 | 27.6 | (1,1,1) |
| 37.77 | 2.3820 | 11.6 | (0,0,3) |
| 40.22 | 2.2421 | 100.0 | (1,1,2) |
| 44.04 | 2.0561 | 3.7 | (1,0,3) |
| 44.50 | 2.0362 | 41.2 | (2,0,0) |
| 46.37 | 1.9583 | 2.1 | (2,0,1) |
| 51.13 | 1.7865 | 9.2 | (0,0,4) |
| 51.80 | 1.7648 | 4.7 | (2,1,1) |
| 59.75 | 1.5478 | 12.1 | (2,0,3) |
| 64.40 | 1.4468 | 2.5 | (2,1,3) |
| 64.75 | 1.4398 | 13.3 | (2,2,0) |
| 70.07 | 1.3429 | 14.1 | (2,0,4) |
| 74.05 | 1.2802 | 9.8 | (1,1,5) |
| 74.93 | 1.2674 | 5.4 | (3,1,1) |
| 77.46 | 1.2322 | 5.6 | (2,2,3) |
| 79.04 | 1.2115 | 27.3 | (3,1,2) |
| 86.58 | 1.1243 | 1.2 | (2,1,5) |
| 86.89 | 1.1210 | 8.1 | (2,2,4) |
| 87.42 | 1.1156 | 1.1 | (3,2,1) |
| 88.93 | 1.1006 | 4.6 | (1,1,6) |
Energy Properties
Formation Energy/atom
-0.24840
eV/atom
Energy/atom
-26.29028
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-26.2903
eV/atom
Volume/atom
16.93
ų
c/a Ratio
1.7547
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
126.950
GPa
GVRH
33.622
GPa
Young's Modulus E
92.684
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.776
Vickers Hardness Est.
0.304
GPa
Ductility
Brittle
Anisotropy
0.551
Lame λ
104.535
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.714
Element Family
4d-TM
Solute Fraction
0.286
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
1.6494
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.758%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2539
smaller = more stable mixing
VEC
8.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.855
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.573
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.714
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5510
Homogeneous Poisson ν
0.3780
Debye Temperature
232.2
K
Sound Velocity
1,936.1
m/s
Homogeneity
0.3780
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025248
Reference Citation
The crystal structure and related material properties of TlPd5Se were obtained from the Materials Project database (MP-ID: mp-1025248, 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_TlPd5Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07238553
_cell_length_b 4.07238553
_cell_length_c 7.14598728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPd5Se
_chemical_formula_sum 'Tl1 Pd5 Se1'
_cell_volume 118.51136767
_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
Tl Tl0 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.28396458 1.0
Pd Pd2 1 -0.00000000 0.50000000 0.71603542 1.0
Pd Pd3 1 0.50000000 0.00000000 0.28396458 1.0
Pd Pd4 1 0.50000000 -0.00000000 0.71603542 1.0
Pd Pd5 1 -0.00000000 0.00000000 0.00000000 1.0
Se Se6 1 -0.00000000 0.00000000 0.50000000 1.0
