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La3Mg3Tl2

Alexandria ALEX

Alex-ID: agm009098302 · Space group: Immm (#71)

Basic Information

Formula
La3Mg3Tl2
Alex-ID
agm009098302
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.74
ų
Cell a
9.6892
Å
Cell b
9.6892
Å
Cell c
9.6892
Å
α angle
150.05
°
β angle
148.48
°
γ angle
44.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg3Tl2
La
3.00 · 37.5%
Mg
3.00 · 37.5%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-25.8505
eV
Raw total energy
-25.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1489_spg2

Decomposition

LaMg LaMgTl

Computed at

2024-07-10 10:31:25.783103

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: agm009098302).

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 agm009098302
data_agm009098302
_cell_length_a     9.68915
_cell_length_b     9.68915
_cell_length_c     9.68915
_cell_angle_alpha  150.05177
_cell_angle_beta   148.47731
_cell_angle_gamma  44.03544
_cell_volume       236.73998
_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 0.13725 0.13725 0.00000 1.00000
  La2 La 0.86275 0.86275 0.00000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.63858 0.63858 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.36142 0.36142 0.00000 1.00000
  Tl1 Tl 0.74426 0.24426 0.50000 1.00000
  Tl2 Tl 0.25574 0.75574 0.50000 1.00000
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