Navigation

HEAS Data Platform · Materials Science Database

La2MgTl

Alexandria ALEX

Alex-ID: agm003181771 · Space group: Amm2 (#38)

Basic Information

Formula
La2MgTl
Alex-ID
agm003181771
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
124.72
ų
Cell a
5.0926
Å
Cell b
3.7485
Å
Cell c
6.7890
Å
α angle
74.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgTl
Tl
1.00 · 25.0%
Mg
1.00 · 25.0%
La
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.2300
eV/atom
Corrected total energy
-14.7358
eV
Raw total energy
-14.7358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6843_spg6

Decomposition

La6Mg5Tl La3Tl LaMgTl

Computed at

2021-12-03 04:56:19

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: agm003181771).

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 agm003181771
data_agm003181771
_cell_length_a     5.09265
_cell_length_b     3.74850
_cell_length_c     6.78905
_cell_angle_alpha  74.22021
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.71721
_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
  Tl1 Tl 0.50000 0.55898 0.75878 1.00000
  Mg1 Mg 0.00000 0.68952 0.49359 1.00000
  La1 La 0.00000 0.96247 0.95289 1.00000
  La2 La 0.50000 0.28903 0.29473 1.00000
Get direct link