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LaEr3Tl4

Alexandria ALEX

Alex-ID: agm048731592 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaEr3Tl4
Alex-ID
agm048731592
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.80
ų
Cell a
3.7420
Å
Cell b
3.7420
Å
Cell c
15.9114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr3Tl4
La
1.00 · 12.5%
Er
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-30.8451
eV
Raw total energy
-30.8451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7463
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

La2Er3Tl4 La3Tl5 Er5Tl4

Computed at

2025-02-02 08:09:22

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: agm048731592).

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 agm048731592
data_agm048731592
_cell_length_a     3.74203
_cell_length_b     3.74203
_cell_length_c     15.91145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.80457
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.25926 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.74074 1.00000
  Tl1 Tl 0.00000 0.00000 0.86023 1.00000
  Tl2 Tl 0.00000 0.00000 0.13977 1.00000
  Tl3 Tl 0.00000 0.00000 0.38055 1.00000
  Tl4 Tl 0.00000 0.00000 0.61945 1.00000
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