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La8Tl4Hg

Alexandria ALEX

Alex-ID: agm097947397 · Space group: Cm (#8)

Basic Information

Formula
La8Tl4Hg
Alex-ID
agm097947397
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
407.64
ų
Cell a
3.8476
Å
Cell b
11.0342
Å
Cell c
11.2155
Å
α angle
60.56
°
β angle
99.18
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tl4Hg
La
8.00 · 61.5%
Tl
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-52.6679
eV
Raw total energy
-52.6679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
12.2807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

La2Hg La5Tl3 LaHg

Computed at

2025-06-16 09:48:07

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: agm097947397).

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 agm097947397
data_agm097947397
_cell_length_a     3.84756
_cell_length_b     11.03417
_cell_length_c     11.21551
_cell_angle_alpha  60.55836
_cell_angle_beta   99.17554
_cell_angle_gamma  89.99061
_cell_volume       407.64131
_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 0.30080 0.17749 0.16015 1.00000
  La2 La 0.30095 0.66251 0.15990 1.00000
  La3 La 0.17309 0.64487 0.71024 1.00000
  La4 La 0.46208 0.20258 0.59464 1.00000
  La5 La 0.46839 0.78592 0.42801 1.00000
  La6 La 0.69881 0.34412 0.31158 1.00000
  La7 La 0.66137 0.33948 0.80615 1.00000
  La8 La 0.66161 0.85445 0.80644 1.00000
  Tl1 Tl 0.18197 0.05106 0.89830 1.00000
  Tl2 Tl 0.82440 0.50058 0.99894 1.00000
  Tl3 Tl 0.97951 0.50372 0.48993 1.00000
  Tl4 Tl 0.97901 0.00609 0.49015 1.00000
  Hg1 Hg 0.80800 0.92715 0.14558 1.00000
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