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Y6TlSi2

Alexandria ALEX

Alex-ID: agm005695313 · Space group: Immm (#71)

Basic Information

Formula
Y6TlSi2
Alex-ID
agm005695313
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
479.21
ų
Cell a
8.5495
Å
Cell b
8.5495
Å
Cell c
8.5495
Å
α angle
105.43
°
β angle
112.22
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TlSi2
Y
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-113.6452
eV
Raw total energy
-113.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
16.1608
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Y5TlSi2 Y

Computed at

2023-07-09 13:50:41.335236

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: agm005695313).

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 agm005695313
data_agm005695313
_cell_length_a     8.54952
_cell_length_b     8.54952
_cell_length_c     8.54952
_cell_angle_alpha  105.43262
_cell_angle_beta   112.21843
_cell_angle_gamma  110.83981
_cell_volume       479.21295
_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
  Y1 Y 0.53789 0.81579 0.72210 1.00000
  Y2 Y 0.46211 0.18421 0.27790 1.00000
  Y3 Y 0.09369 0.81579 0.27790 1.00000
  Y4 Y 0.90631 0.18421 0.72210 1.00000
  Y5 Y 0.79583 0.03601 0.24018 1.00000
  Y6 Y 0.20417 0.96399 0.75982 1.00000
  Y7 Y 0.20417 0.44435 0.24018 1.00000
  Y8 Y 0.79583 0.55565 0.75982 1.00000
  Y9 Y 0.70188 0.32086 0.02274 1.00000
  Y10 Y 0.29812 0.67914 0.97726 1.00000
  Y11 Y 0.29812 0.32086 0.61897 1.00000
  Y12 Y 0.70188 0.67914 0.38103 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.11583 0.61583 1.00000
  Si2 Si 0.50000 0.88417 0.38417 1.00000
  Si3 Si 0.63144 0.63144 1.00000 1.00000
  Si4 Si 0.36856 0.36856 0.00000 1.00000
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