Navigation

HEAS Data Platform · Materials Science Database

DyTlCl4

Alexandria ALEX

Alex-ID: agm005759155 · Space group: C2/c (#15)

Basic Information

Formula
DyTlCl4
Alex-ID
agm005759155
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
457.97
ų
Cell a
6.8372
Å
Cell b
8.4312
Å
Cell c
9.6498
Å
α angle
107.14
°
β angle
100.31
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlCl4
Dy
2.00 · 16.7%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.2797
eV/atom
Corrected total energy
-51.3278
eV
Raw total energy
-51.3278
eV

Electronic Structure

Indirect band gap
4.6351
eV
Direct band gap
4.7144
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1453_spg15

Decomposition

Dy2TlCl7 Dy(TlCl2)3

Computed at

2023-07-27 22:37:09.790087

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: agm005759155).

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 agm005759155
data_agm005759155
_cell_length_a     6.83718
_cell_length_b     8.43123
_cell_length_c     9.64981
_cell_angle_alpha  107.14060
_cell_angle_beta   100.31054
_cell_angle_gamma  113.65519
_cell_volume       457.96774
_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
  Dy1 Dy 0.68247 0.93247 0.86494 1.00000
  Dy2 Dy 0.31753 0.06753 0.13506 1.00000
  Tl1 Tl 0.56787 0.31787 0.63574 1.00000
  Tl2 Tl 0.43213 0.68213 0.36426 1.00000
  Cl1 Cl 0.06477 0.23369 0.09423 1.00000
  Cl2 Cl 0.20003 0.95340 0.34237 1.00000
  Cl3 Cl 0.52946 0.86055 0.09423 1.00000
  Cl4 Cl 0.64234 0.38898 0.34237 1.00000
  Cl5 Cl 0.35766 0.61102 0.65763 1.00000
  Cl6 Cl 0.47054 0.13945 0.90577 1.00000
  Cl7 Cl 0.79997 0.04660 0.65763 1.00000
  Cl8 Cl 0.93523 0.76631 0.90577 1.00000
Get direct link