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Ba(YTl2)4

Alexandria ALEX

Alex-ID: agm098024481 · Space group: Pm (#6)

Basic Information

Formula
Ba(YTl2)4
Alex-ID
agm098024481
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
402.78
ų
Cell a
4.8315
Å
Cell b
8.6492
Å
Cell c
11.1098
Å
α angle
60.18
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(YTl2)4
Ba
1.00 · 7.7%
Y
4.00 · 30.8%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.1908
eV/atom
Corrected total energy
-49.1851
eV
Raw total energy
-49.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
9.3485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1148_spg6

Decomposition

Y3Tl5 YTl BaTl2

Computed at

2025-06-19 20:01:48

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: agm098024481).

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 agm098024481
data_agm098024481
_cell_length_a     4.83148
_cell_length_b     8.64917
_cell_length_c     11.10979
_cell_angle_alpha  60.17879
_cell_angle_beta   90.00872
_cell_angle_gamma  89.99920
_cell_volume       402.78185
_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
  Ba1 Ba 0.57643 0.07553 0.84656 1.00000
  Y1 Y 0.07685 0.93944 0.19068 1.00000
  Y2 Y 0.07688 0.43451 0.89297 1.00000
  Y3 Y 0.07702 0.46000 0.48790 1.00000
  Y4 Y 0.07689 0.88536 0.58610 1.00000
  Tl1 Tl 0.57697 0.22612 0.08202 1.00000
  Tl2 Tl 0.57699 0.63798 0.25360 1.00000
  Tl3 Tl 0.57688 0.69408 0.83692 1.00000
  Tl4 Tl 0.57715 0.19004 0.50366 1.00000
  Tl5 Tl 0.57689 0.89707 0.39342 1.00000
  Tl6 Tl 0.07715 0.30284 0.25555 1.00000
  Tl7 Tl 0.57715 0.52552 0.65133 1.00000
  Tl8 Tl 0.07675 0.73152 0.01928 1.00000
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