Ti7Nb3CuSn7
High-Entropy Materials HEAMP-ID: mp-3292629 · Space group: P312 (#149)
Basic Information
Formula
Ti7Nb3CuSn7
MP-ID
mp-3292629
Elements
4
Sites
18
Density
7.5171
g/cm³
Volume
333.19
ų
Cell a
5.6052
Å
Cell b
8.2848
Å
Cell c
8.2848
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
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 |
|---|---|---|---|
| 12.34 | 7.1749 | 1.8 | (0,1,-1,0) |
| 12.34 | 7.1749 | 1.8 | (0,0,0,1) |
| 12.34 | 7.1748 | 1.8 | (0,1,-1,-1) |
| 20.10 | 4.4171 | 1.6 | (1,1,-2,-1) |
| 20.10 | 4.4171 | 3.2 | (1,0,-1,-1) |
| 20.10 | 4.4171 | 1.6 | (1,-1,0,0) |
| 20.10 | 4.4171 | 1.6 | (1,0,-1,1) |
| 20.10 | 4.4171 | 1.6 | (1,-1,0,1) |
| 21.45 | 4.1424 | 1.3 | (0,1,-1,1) |
| 21.45 | 4.1424 | 1.3 | (0,2,-2,-1) |
| 21.45 | 4.1424 | 1.3 | (0,1,-1,-2) |
| 24.82 | 3.5874 | 8.7 | (0,2,-2,0) |
| 24.82 | 3.5874 | 8.7 | (0,0,0,2) |
| 24.82 | 3.5874 | 8.7 | (0,2,-2,-2) |
| 26.76 | 3.3314 | 32.6 | (1,2,-3,-1) |
| 26.76 | 3.3314 | 16.6 | (1,-1,0,-1) |
| 26.76 | 3.3314 | 16.0 | (1,1,-2,1) |
| 26.76 | 3.3314 | 16.0 | (1,-2,1,1) |
| 26.76 | 3.3314 | 16.6 | (1,-1,0,2) |
| 29.56 | 3.0216 | 1.2 | (1,2,-3,0) |
| 29.56 | 3.0216 | 1.2 | (1,0,-1,-2) |
| 29.56 | 3.0216 | 1.2 | (1,2,-3,-2) |
| 29.56 | 3.0216 | 1.2 | (1,-2,1,0) |
| 29.56 | 3.0216 | 1.2 | (1,0,-1,2) |
Energy Properties
Formation Energy/atom
-0.36881
eV/atom
Energy/atom
-19.74862
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7486
eV/atom
Volume/atom
18.51
ų
c/a Ratio
1.4780
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Ti · 0.389
Element Family
3d-TM
Solute Fraction
0.611
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1938
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9251
J/mol·K
Ω Parameter
1.6605
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.483%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1975
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8611
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292629
Reference Citation
The crystal structure and related material properties of Ti7Nb3CuSn7 were obtained from the Materials Project database (MP-ID: mp-3292629, 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_Ti7Nb3CuSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60523567
_cell_length_b 8.28477844
_cell_length_c 8.28477511
_cell_angle_alpha 119.99968246
_cell_angle_beta 90.00052754
_cell_angle_gamma 89.99949038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti7Nb3CuSn7
_chemical_formula_sum 'Ti7 Nb3 Cu1 Sn7'
_cell_volume 333.18659576
_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
Ti Ti0 1 0.00002165 0.33334993 0.66671370 1.0
Ti Ti1 1 0.73413338 0.27704289 0.00224922 1.0
Ti Ti2 1 0.73410332 0.72522748 0.72294379 1.0
Ti Ti3 1 0.73413988 0.99766959 0.27473467 1.0
Ti Ti4 1 0.26588233 0.72519471 0.00224654 1.0
Ti Ti5 1 0.26587106 0.27706356 0.27474217 1.0
Ti Ti6 1 0.26590659 0.99771595 0.72293688 1.0
Nb Nb7 1 0.50002538 0.33336906 0.66673798 1.0
Nb Nb8 1 0.50003280 0.66663990 0.33328110 1.0
Nb Nb9 1 0.00003343 0.66664355 0.33328628 1.0
Cu Cu10 1 0.49971022 0.00009023 0.00014891 1.0
Sn Sn11 1 0.75572510 0.61551333 0.99704949 1.0
Sn Sn12 1 0.75573466 0.38153784 0.38452028 1.0
Sn Sn13 1 0.75575002 0.00293244 0.61840198 1.0
Sn Sn14 1 0.24432229 0.38152098 0.99705956 1.0
Sn Sn15 1 0.24431111 0.61547742 0.61841053 1.0
Sn Sn16 1 0.24430330 0.00298663 0.38448908 1.0
Sn Sn17 1 0.99999248 0.00002550 0.00004783 1.0
