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LiYTl

Alexandria ALEX

Alex-ID: agm003607635 · Space group: Pnma (#62)

Basic Information

Formula
LiYTl
Alex-ID
agm003607635
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
286.08
ų
Cell a
4.7358
Å
Cell b
8.0408
Å
Cell c
7.5127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYTl
Li
4.00 · 33.3%
Y
4.00 · 33.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-46.6017
eV
Raw total energy
-46.6017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

LiYTl

Computed at

2022-03-07 12:39:45.629868

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: agm003607635).

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 agm003607635
data_agm003607635
_cell_length_a     4.73579
_cell_length_b     8.04084
_cell_length_c     7.51266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.07951
_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
  Li1 Li 0.75000 0.57409 0.32731 1.00000
  Li2 Li 0.75000 0.92591 0.82731 1.00000
  Li3 Li 0.25000 0.07409 0.17269 1.00000
  Li4 Li 0.25000 0.42591 0.67269 1.00000
  Y1 Y 0.25000 0.79932 0.50072 1.00000
  Y2 Y 0.75000 0.29932 0.99928 1.00000
  Y3 Y 0.25000 0.70068 0.00072 1.00000
  Y4 Y 0.75000 0.20068 0.49928 1.00000
  Tl1 Tl 0.75000 0.90157 0.21269 1.00000
  Tl2 Tl 0.75000 0.59843 0.71269 1.00000
  Tl3 Tl 0.25000 0.09843 0.78731 1.00000
  Tl4 Tl 0.25000 0.40157 0.28731 1.00000
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