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EuTlCl4

Alexandria ALEX

Alex-ID: agm100913093 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
EuTlCl4
Alex-ID
agm100913093
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.37
ų
Cell a
4.8973
Å
Cell b
4.8973
Å
Cell c
7.1870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuTlCl4
Eu
1.00 · 16.7%
Tl
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.9965
eV/atom
Corrected total energy
-29.6349
eV
Raw total energy
-29.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
12.5238
Total magnetisation
6.2926
μB

Additional Information

Prototype ID

ABC4_14_spg65

Decomposition

Tl2Cl3 Eu2Cl5

Computed at

2025-04-16 13:49:02

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: agm100913093).

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 agm100913093
data_agm100913093
_cell_length_a     4.89726
_cell_length_b     4.89726
_cell_length_c     7.18696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.36634
_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
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.22808 1.00000
  Cl2 Cl 0.50000 0.00000 0.77192 1.00000
  Cl3 Cl 0.00000 0.50000 0.22808 1.00000
  Cl4 Cl 0.00000 0.50000 0.77192 1.00000
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