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Y2Tl3

Alexandria ALEX

Alex-ID: agm005507477 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Tl3
Alex-ID
agm005507477
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
274.77
ų
Cell a
9.5924
Å
Cell b
8.4636
Å
Cell c
6.3654
Å
α angle
79.23
°
β angle
60.09
°
γ angle
40.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tl3
Y
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-43.1321
eV
Raw total energy
-43.1321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.6860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Y3Tl5 YTl

Computed at

2023-03-20 13:28:54.343935

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: agm005507477).

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 agm005507477
data_agm005507477
_cell_length_a     9.59236
_cell_length_b     8.46359
_cell_length_c     6.36538
_cell_angle_alpha  79.22869
_cell_angle_beta   60.08659
_cell_angle_gamma  40.68472
_cell_volume       274.76750
_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 0.37413 0.51996 0.23675 1.00000
  Y2 Y 0.86916 0.23675 0.51996 1.00000
  Y3 Y 0.73004 0.87587 0.38084 1.00000
  Y4 Y 0.01325 0.38084 0.87587 1.00000
  Tl1 Tl 0.34380 0.44083 0.77469 1.00000
  Tl2 Tl 0.44069 0.77469 0.44083 1.00000
  Tl3 Tl 0.80917 0.90620 0.80931 1.00000
  Tl4 Tl 0.47531 0.80931 0.90620 1.00000
  Tl5 Tl 0.97222 0.02778 0.02778 1.00000
  Tl6 Tl 0.22222 0.27778 0.27778 1.00000
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