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La3TlGa

Alexandria ALEX

Alex-ID: agm005809415 · Space group: Fmmm (#69)

Basic Information

Formula
La3TlGa
Alex-ID
agm005809415
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
306.56
ų
Cell a
6.1025
Å
Cell b
6.1025
Å
Cell c
9.3120
Å
α angle
103.78
°
β angle
103.78
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TlGa
La
6.00 · 60.0%
Tl
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-44.4086
eV
Raw total energy
-44.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
9.6458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

La5Ga3 La5Tl3 LaGa

Computed at

2023-07-03 23:26:13.492653

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: agm005809415).

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 agm005809415
data_agm005809415
_cell_length_a     6.10245
_cell_length_b     6.10245
_cell_length_c     9.31200
_cell_angle_alpha  103.78284
_cell_angle_beta   103.78284
_cell_angle_gamma  105.79468
_cell_volume       306.55955
_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 0.19079 0.69079 0.88041 1.00000
  La2 La 0.80921 0.30921 0.11959 1.00000
  La3 La 0.19862 0.10109 0.30015 1.00000
  La4 La 0.39891 0.30138 0.69985 1.00000
  La5 La 0.80138 0.89891 0.69985 1.00000
  La6 La 0.60109 0.69862 0.30015 1.00000
  Tl1 Tl 0.79655 0.29655 0.50012 1.00000
  Tl2 Tl 0.20345 0.70345 0.49988 1.00000
  Ga1 Ga 0.75025 0.74975 0.00000 1.00000
  Ga2 Ga 0.24975 0.25025 1.00000 1.00000
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