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Ti3(SnAu)4

Alexandria ALEX

Alex-ID: agm009767072 · Space group: Immm (#71)

Basic Information

Formula
Ti3(SnAu)4
Alex-ID
agm009767072
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.62
ų
Cell a
10.0689
Å
Cell b
10.0689
Å
Cell c
10.0689
Å
α angle
162.68
°
β angle
133.06
°
γ angle
50.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(SnAu)4
Ti
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-54.7076
eV
Raw total energy
-54.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
8.1508
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Ti2Sn3 TiAu2 SnAu

Computed at

2024-04-06 15:03:43

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: agm009767072).

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 agm009767072
data_agm009767072
_cell_length_a     10.06891
_cell_length_b     10.06891
_cell_length_c     10.06891
_cell_angle_alpha  162.67637
_cell_angle_beta   133.05577
_cell_angle_gamma  50.40565
_cell_volume       221.61888
_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 0.39074 0.39074 0.00000 1.00000
  Ti2 Ti 0.60926 0.60926 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.95454 0.14261 0.81193 1.00000
  Sn2 Sn 0.66932 0.85739 0.81193 1.00000
  Sn3 Sn 0.04546 0.85739 0.18807 1.00000
  Sn4 Sn 0.33068 0.14261 0.18807 1.00000
  Au1 Au 0.73783 0.23783 0.50000 1.00000
  Au2 Au 0.26217 0.76217 0.50000 1.00000
  Au3 Au 0.32108 0.00000 0.32108 1.00000
  Au4 Au 0.67892 0.00000 0.67892 1.00000
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