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Y4Tl5In

Alexandria ALEX

Alex-ID: agm006128693 · Space group: C2/m (#12)

Basic Information

Formula
Y4Tl5In
Alex-ID
agm006128693
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.94
ų
Cell a
4.9295
Å
Cell b
6.5779
Å
Cell c
9.7231
Å
α angle
115.57
°
β angle
104.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Tl5In
Y
4.00 · 40.0%
Tl
5.00 · 50.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-43.7543
eV
Raw total energy
-43.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
7.3265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_275_spg12

Decomposition

Y3Tl5 YTl Y3In5

Computed at

2023-10-18 08:59:40

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: agm006128693).

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 agm006128693
data_agm006128693
_cell_length_a     4.92950
_cell_length_b     6.57787
_cell_length_c     9.72306
_cell_angle_alpha  115.56835
_cell_angle_beta   104.68437
_cell_angle_gamma  89.99984
_cell_volume       272.94101
_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 0.69930 0.27804 0.39861 1.00000
  Y2 Y 0.08631 0.83869 0.17261 1.00000
  Y3 Y 0.30070 0.72196 0.60139 1.00000
  Y4 Y 0.91369 0.16131 0.82739 1.00000
  Tl1 Tl 0.29617 0.20378 0.59234 1.00000
  Tl2 Tl 0.10583 0.36821 0.21166 1.00000
  Tl3 Tl 0.89417 0.63179 0.78834 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.70383 0.79622 0.40766 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
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