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La4MgTl3

Alexandria ALEX

Alex-ID: agm005961741 · Space group: I4/mmm (#139)

Basic Information

Formula
La4MgTl3
Alex-ID
agm005961741
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.88
ų
Cell a
5.5825
Å
Cell b
5.5825
Å
Cell c
8.9933
Å
α angle
108.05
°
β angle
108.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4MgTl3
Mg
1.00 · 12.5%
Tl
3.00 · 37.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-31.2046
eV
Raw total energy
-31.2046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5463
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LaMgTl La5Tl3 LaTl

Computed at

2023-09-30 01:08:43.912874

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: agm005961741).

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 agm005961741
data_agm005961741
_cell_length_a     5.58248
_cell_length_b     5.58246
_cell_length_c     8.99326
_cell_angle_alpha  108.04769
_cell_angle_beta   108.08155
_cell_angle_gamma  90.00000
_cell_volume       251.87922
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.74670 0.24665 0.49340 1.00000
  Tl3 Tl 0.25330 0.75335 0.50660 1.00000
  La1 La 0.37534 0.37528 0.75067 1.00000
  La2 La 0.62466 0.62472 0.24933 1.00000
  La3 La 0.12466 0.12456 0.24933 1.00000
  La4 La 0.87534 0.87544 0.75067 1.00000
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