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La8Tl2Bi

Alexandria ALEX

Alex-ID: agm005991839 · Space group: Immm (#71)

Basic Information

Formula
La8Tl2Bi
Alex-ID
agm005991839
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.47
ų
Cell a
5.4373
Å
Cell b
8.6476
Å
Cell c
9.4415
Å
α angle
117.25
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tl2Bi
La
8.00 · 72.7%
Tl
2.00 · 18.2%
Bi
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-51.1540
eV
Raw total energy
-51.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

La3Tl La2Bi

Computed at

2023-10-20 15:45:21

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: agm005991839).

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 agm005991839
data_agm005991839
_cell_length_a     5.43733
_cell_length_b     8.64763
_cell_length_c     9.44145
_cell_angle_alpha  117.25231
_cell_angle_beta   106.70288
_cell_angle_gamma  89.99953
_cell_volume       373.46636
_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
  La1 La 0.65629 0.88131 0.31345 1.00000
  La2 La 0.34364 0.56788 0.68650 1.00000
  La3 La 0.13250 0.13263 0.26528 1.00000
  La4 La 0.00003 0.29294 0.00002 1.00000
  La5 La 0.86750 0.86737 0.73472 1.00000
  La6 La 0.65636 0.43212 0.31350 1.00000
  La7 La 0.34370 0.11869 0.68655 1.00000
  La8 La 0.99997 0.70706 0.99998 1.00000
  Tl1 Tl 0.19119 0.69178 0.38349 1.00000
  Tl2 Tl 0.80881 0.30822 0.61651 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
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