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LaEr3Tl4

Alexandria ALEX

Alex-ID: agm005963543 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaEr3Tl4
Alex-ID
agm005963543
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
448.21
ų
Cell a
5.4151
Å
Cell b
7.6417
Å
Cell c
10.8316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr3Tl4
Tl
8.00 · 50.0%
Er
6.00 · 37.5%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-61.5088
eV
Raw total energy
-61.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
12.5786
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

La2Er3Tl4 La3Tl5 Er5Tl4

Computed at

2023-09-28 15:30:54.693420

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: agm005963543).

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 agm005963543
data_agm005963543
_cell_length_a     5.41506
_cell_length_b     7.64168
_cell_length_c     10.83162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       448.21367
_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 0.76170 0.00000 1.00000
  Tl2 Tl 0.50000 0.76170 0.50000 1.00000
  Tl3 Tl 0.50000 0.23830 0.00000 1.00000
  Tl4 Tl 0.50000 0.23830 0.50000 1.00000
  Tl5 Tl 0.99848 0.76167 0.75000 1.00000
  Tl6 Tl 0.00152 0.76167 0.25000 1.00000
  Tl7 Tl 0.00152 0.23833 0.25000 1.00000
  Tl8 Tl 0.99848 0.23833 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.49864 0.00000 0.75000 1.00000
  Er4 Er 0.50136 0.00000 0.25000 1.00000
  Er5 Er 0.49888 0.50000 0.75000 1.00000
  Er6 Er 0.50112 0.50000 0.25000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
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