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TmTlCl4

Alexandria ALEX

Alex-ID: agm005759133 · Space group: C2/m (#12)

Basic Information

Formula
TmTlCl4
Alex-ID
agm005759133
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.44
ų
Cell a
4.0515
Å
Cell b
6.6234
Å
Cell c
8.2108
Å
α angle
104.64
°
β angle
90.01
°
γ angle
107.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTlCl4
Tm
1.00 · 16.7%
Tl
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-2.2437
eV/atom
Corrected total energy
-25.3153
eV
Raw total energy
-25.3153
eV

Electronic Structure

Indirect band gap
3.7368
eV
Direct band gap
3.7387
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_675_spg12

Decomposition

TmTlCl4

Computed at

2023-07-28 00:20:38.245828

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: agm005759133).

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 agm005759133
data_agm005759133
_cell_length_a     4.05146
_cell_length_b     6.62339
_cell_length_c     8.21078
_cell_angle_alpha  104.63968
_cell_angle_beta   90.01290
_cell_angle_gamma  107.64554
_cell_volume       202.44161
_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
  Tm1 Tm 0.99988 0.99994 0.99999 1.00000
  Tl1 Tl 0.50010 0.00007 0.50001 1.00000
  Cl1 Cl 0.88267 0.76277 0.69372 1.00000
  Cl2 Cl 0.11742 0.23718 0.30622 1.00000
  Cl3 Cl 0.38519 0.76833 0.07785 1.00000
  Cl4 Cl 0.61466 0.23161 0.92214 1.00000
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