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RbDy(TlCl3)2

Alexandria ALEX

Alex-ID: agm060496972 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbDy(TlCl3)2
Alex-ID
agm060496972
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.44
ų
Cell a
7.7361
Å
Cell b
7.7361
Å
Cell c
7.9559
Å
α angle
62.60
°
β angle
62.60
°
γ angle
61.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy(TlCl3)2
Rb
1.00 · 10.0%
Dy
1.00 · 10.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-2.0968
eV/atom
Corrected total energy
-38.7948
eV
Raw total energy
-38.7948
eV

Electronic Structure

Indirect band gap
4.0694
eV
Direct band gap
4.2399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2DyTlCl6 Dy(TlCl2)3

Computed at

2024-11-09 15:45:32.951366

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: agm060496972).

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 agm060496972
data_agm060496972
_cell_length_a     7.73615
_cell_length_b     7.73615
_cell_length_c     7.95594
_cell_angle_alpha  62.59961
_cell_angle_beta   62.59961
_cell_angle_gamma  61.51860
_cell_volume       353.44303
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.24687 0.24687 0.28910 1.00000
  Tl2 Tl 0.75313 0.75313 0.71090 1.00000
  Cl1 Cl 0.70957 0.70957 0.15978 1.00000
  Cl2 Cl 0.65587 0.18581 0.35980 1.00000
  Cl3 Cl 0.81419 0.34413 0.64020 1.00000
  Cl4 Cl 0.18581 0.65587 0.35980 1.00000
  Cl5 Cl 0.34413 0.81419 0.64020 1.00000
  Cl6 Cl 0.29043 0.29043 0.84022 1.00000
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