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Ti4SnPd

Alexandria ALEX

Alex-ID: agm003733482 · Space group: C2/c (#15)

Basic Information

Formula
Ti4SnPd
Alex-ID
agm003733482
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.12
ų
Cell a
5.0834
Å
Cell b
6.4332
Å
Cell c
7.5224
Å
α angle
100.57
°
β angle
109.75
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4SnPd
Ti
8.00 · 66.7%
Sn
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3740
eV/atom
Formation energy
-0.0221
eV/atom
Corrected total energy
-81.8154
eV
Raw total energy
-81.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
16.0460
Total magnetisation
-0.0053
μB

Additional Information

Prototype ID

ABC4_1161_spg15

Decomposition

Ti2Sn Ti2Pd

Computed at

2022-04-19 07:30:21.582799

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733482).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003733482
data_agm003733482
_cell_length_a     5.08344
_cell_length_b     6.43323
_cell_length_c     7.52243
_cell_angle_alpha  100.56521
_cell_angle_beta   109.74807
_cell_angle_gamma  89.94379
_cell_volume       227.11739
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.53442 0.07156 0.85076 1.00000
  Ti2 Ti 0.68376 0.42906 0.14955 1.00000
  Ti3 Ti 0.46558 0.92844 0.14924 1.00000
  Ti4 Ti 0.31624 0.57094 0.85045 1.00000
  Ti5 Ti 0.98488 0.89044 0.66801 1.00000
  Ti6 Ti 0.31641 0.61005 0.33221 1.00000
  Ti7 Ti 0.01512 0.10956 0.33199 1.00000
  Ti8 Ti 0.68359 0.38995 0.66779 1.00000
  Sn1 Sn 0.89099 0.74986 0.99975 1.00000
  Sn2 Sn 0.10901 0.25014 0.00025 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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