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Y3Tl2

Alexandria ALEX

Alex-ID: agm005505836 · Space group: Fdd2 (#43)

Basic Information

Formula
Y3Tl2
Alex-ID
agm005505836
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
300.49
ų
Cell a
13.8474
Å
Cell b
12.4299
Å
Cell c
6.6757
Å
α angle
87.47
°
β angle
63.74
°
γ angle
28.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tl2
Y
6.00 · 60.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.1719
eV/atom
Corrected total energy
-49.9626
eV
Raw total energy
-49.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
14.1427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_110_spg43

Decomposition

Y5Tl3 Y5Tl4

Computed at

2023-03-20 14:20:11.064502

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: agm005505836).

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 agm005505836
data_agm005505836
_cell_length_a     13.84744
_cell_length_b     12.42993
_cell_length_c     6.67569
_cell_angle_alpha  87.47321
_cell_angle_beta   63.73553
_cell_angle_gamma  28.79126
_cell_volume       300.48856
_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 0.43924 0.76432 0.25641 1.00000
  Y2 Y 0.54003 0.25641 0.76432 1.00000
  Y3 Y 0.48568 0.81076 0.70997 1.00000
  Y4 Y 0.99359 0.70997 0.81076 1.00000
  Y5 Y 0.00040 0.99960 0.99960 1.00000
  Y6 Y 0.25040 0.24960 0.24960 1.00000
  Tl1 Tl 0.73342 0.34352 0.63615 1.00000
  Tl2 Tl 0.28692 0.63615 0.34352 1.00000
  Tl3 Tl 0.90648 0.51658 0.96308 1.00000
  Tl4 Tl 0.61385 0.96308 0.51658 1.00000
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