TmTa2(Nb2Sn3)2
High-Entropy Materials HEAMP-ID: mp-3249951 · Space group: Cmm2 (#35)
Basic Information
Formula
TmTa2(Nb2Sn3)2
MP-ID
mp-3249951
Elements
4
Sites
13
Density
9.6776
g/cm³
Volume
277.06
ų
Cell a
5.7727
Å
Cell b
5.7678
Å
Cell c
9.6058
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.97
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 9.21 | 9.6058 | 26.5 | (0,0,0,1) |
| 17.74 | 5.0008 | 7.9 | (1,0,-1,0) |
| 18.47 | 4.8029 | 11.6 | (0,0,0,2) |
| 20.02 | 4.4357 | 9.6 | (1,0,-1,1) |
| 20.03 | 4.4327 | 2.2 | (1,-1,0,1) |
| 25.72 | 3.4640 | 3.3 | (1,0,-1,2) |
| 27.86 | 3.2019 | 13.1 | (0,0,0,3) |
| 30.98 | 2.8864 | 56.1 | (2,-1,-1,0) |
| 31.01 | 2.8839 | 16.5 | (1,-2,1,0) |
| 32.41 | 2.7621 | 3.0 | (1,-2,1,1) |
| 33.22 | 2.6965 | 19.0 | (1,0,-1,3) |
| 33.23 | 2.6959 | 31.7 | (1,-1,0,3) |
| 35.92 | 2.5004 | 31.7 | (2,0,-2,0) |
| 35.95 | 2.4982 | 62.3 | (2,-2,0,0) |
| 36.31 | 2.4740 | 72.9 | (2,-1,-1,2) |
| 36.34 | 2.4724 | 55.6 | (1,-2,1,2) |
| 37.16 | 2.4198 | 2.2 | (2,0,-2,1) |
| 37.19 | 2.4178 | 4.4 | (2,-2,0,1) |
| 37.45 | 2.4014 | 59.6 | (0,0,0,4) |
| 40.68 | 2.2178 | 49.4 | (2,0,-2,2) |
| 40.71 | 2.2163 | 100.0 | (2,-2,0,2) |
| 41.72 | 2.1648 | 13.0 | (1,0,-1,4) |
| 41.73 | 2.1644 | 11.4 | (1,-1,0,4) |
| 42.15 | 2.1439 | 16.7 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.29822
eV/atom
Energy/atom
-29.50730
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5073
eV/atom
Volume/atom
21.31
ų
c/a Ratio
1.6640
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
Sn · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2048
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0167
J/mol·K
Ω Parameter
1.3327
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.955%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2355
smaller = more stable mixing
VEC
5.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
12.968
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8691
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249951
Reference Citation
The crystal structure and related material properties of TmTa2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3249951, 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_TmTa2(Nb2Sn3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77272939
_cell_length_b 5.76776413
_cell_length_c 9.60576251
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97154795
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTa2(Nb2Sn3)2
_chemical_formula_sum 'Tm1 Ta2 Nb4 Sn6'
_cell_volume 277.06113559
_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 0.00000000 0.00000000 0.99920542 1.0
Ta Ta1 1 0.50000000 0.50000000 0.75132285 1.0
Ta Ta2 1 0.50000000 0.00000000 0.75132285 1.0
Nb Nb3 1 0.00000000 0.50000000 0.75134031 1.0
Nb Nb4 1 0.00000000 0.50000000 0.24932441 1.0
Nb Nb5 1 0.50000000 0.50000000 0.24922203 1.0
Nb Nb6 1 0.50000000 0.00000000 0.24922203 1.0
Sn Sn7 1 0.66552671 0.33276235 0.50067675 1.0
Sn Sn8 1 0.33447329 0.66723765 0.50067675 1.0
Sn Sn9 1 0.66616165 0.33308082 0.99978142 1.0
Sn Sn10 1 0.33383835 0.66691918 0.99978142 1.0
Sn Sn11 1 0.00000000 0.00000000 0.67484393 1.0
Sn Sn12 1 0.00000000 0.00000000 0.32327982 1.0
