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BaLiMg2Tl5

Alexandria ALEX

Alex-ID: agm005178583 · Space group: Immm (#71)

Basic Information

Formula
BaLiMg2Tl5
Alex-ID
agm005178583
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.75
ų
Cell a
5.0512
Å
Cell b
7.9650
Å
Cell c
8.2787
Å
α angle
118.75
°
β angle
107.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMg2Tl5
Ba
1.00 · 11.1%
Li
1.00 · 11.1%
Mg
2.00 · 22.2%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-19.5683
eV
Raw total energy
-19.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.7985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

LiMgTl BaMgTl4

Computed at

2023-01-09 12:34:59.892122

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: agm005178583).

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 agm005178583
data_agm005178583
_cell_length_a     5.05122
_cell_length_b     7.96501
_cell_length_c     8.27867
_cell_angle_alpha  118.75438
_cell_angle_beta   107.76265
_cell_angle_gamma  90.00000
_cell_volume       273.75424
_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 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.21191 0.21191 0.42382 1.00000
  Mg2 Mg 0.78809 0.78809 0.57618 1.00000
  Tl1 Tl 0.65243 0.92960 0.30487 1.00000
  Tl2 Tl 0.34757 0.07040 0.69513 1.00000
  Tl3 Tl 0.34757 0.62474 0.69513 1.00000
  Tl4 Tl 0.65243 0.37526 0.30487 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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