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Y2Tl3Si2

Alexandria ALEX

Alex-ID: agm010013809 · Space group: Cmmm (#65)

Basic Information

Formula
Y2Tl3Si2
Alex-ID
agm010013809
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.58
ų
Cell a
11.0731
Å
Cell b
11.0731
Å
Cell c
4.1543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tl3Si2
Y
2.00 · 28.6%
Tl
3.00 · 42.9%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.4054
eV/atom
Corrected total energy
-33.7089
eV
Raw total energy
-33.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_761_spg12

Decomposition

Tl YSi

Computed at

2024-04-06 15:05:45

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: agm010013809).

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 agm010013809
data_agm010013809
_cell_length_a     11.07309
_cell_length_b     11.07309
_cell_length_c     4.15427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.95640
_cell_volume       174.57873
_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 0.67770 0.32230 0.00000 1.00000
  Y2 Y 0.32230 0.67770 0.00000 1.00000
  Tl1 Tl 0.91799 0.08201 0.50000 1.00000
  Tl2 Tl 0.08201 0.91799 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.78352 0.21648 0.50000 1.00000
  Si2 Si 0.21648 0.78352 0.50000 1.00000
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