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SmTlCl4

Alexandria ALEX

Alex-ID: agm005759130 · Space group: C2/c (#15)

Basic Information

Formula
SmTlCl4
Alex-ID
agm005759130
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
478.71
ų
Cell a
7.0263
Å
Cell b
8.5122
Å
Cell c
10.9635
Å
α angle
121.40
°
β angle
118.77
°
γ angle
65.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTlCl4
Sm
2.00 · 16.7%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-2.2642
eV/atom
Corrected total energy
-51.3809
eV
Raw total energy
-51.3809
eV

Electronic Structure

Indirect band gap
4.5314
eV
Direct band gap
4.5999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1453_spg15

Decomposition

Sm2TlCl7 SmTl2Cl5

Computed at

2023-07-28 01:17:29.499143

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: agm005759130).

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 agm005759130
data_agm005759130
_cell_length_a     7.02630
_cell_length_b     8.51218
_cell_length_c     10.96350
_cell_angle_alpha  121.39956
_cell_angle_beta   118.77173
_cell_angle_gamma  65.51707
_cell_volume       478.71360
_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
  Sm1 Sm 0.31889 0.06889 0.13777 1.00000
  Sm2 Sm 0.68111 0.93111 0.86223 1.00000
  Tl1 Tl 0.43215 0.68215 0.36430 1.00000
  Tl2 Tl 0.56785 0.31785 0.63570 1.00000
  Cl1 Cl 0.93209 0.14265 0.90655 1.00000
  Cl2 Cl 0.79238 0.60173 0.65127 1.00000
  Cl3 Cl 0.47445 0.76389 0.90655 1.00000
  Cl4 Cl 0.35889 0.04954 0.65127 1.00000
  Cl5 Cl 0.64111 0.95046 0.34873 1.00000
  Cl6 Cl 0.52555 0.23611 0.09345 1.00000
  Cl7 Cl 0.20762 0.39827 0.34873 1.00000
  Cl8 Cl 0.06791 0.85735 0.09345 1.00000
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