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LiYMgTl2

Alexandria ALEX

Alex-ID: agm005010625 · Space group: P3m1 (#156)

Basic Information

Formula
LiYMgTl2
Alex-ID
agm005010625
Elements
4
Sites
5
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
134.49
ų
Cell a
5.0338
Å
Cell b
5.0338
Å
Cell c
6.1285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYMgTl2
Li
1.00 · 20.0%
Y
1.00 · 20.0%
Mg
1.00 · 20.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1943
eV/atom
Formation energy
-0.1061
eV/atom
Corrected total energy
-15.2347
eV
Raw total energy
-15.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
2.8835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1719_spg156

Decomposition

LiTl YMgTl

Computed at

2022-07-04 12:23:39.090875

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: agm005010625).

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 agm005010625
data_agm005010625
_cell_length_a     5.03379
_cell_length_b     5.03379
_cell_length_c     6.12849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.48510
_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 0.66667 0.33333 0.33019 1.00000
  Y1 Y 0.00000 0.00000 0.99825 1.00000
  Mg1 Mg 0.33333 0.66667 0.67122 1.00000
  Tl1 Tl 0.33333 0.66667 0.20172 1.00000
  Tl2 Tl 0.66667 0.33333 0.79861 1.00000
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