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Tb2TlCl7

Alexandria ALEX

Alex-ID: agm005835005 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2TlCl7
Alex-ID
agm005835005
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
309.64
ų
Cell a
5.3055
Å
Cell b
8.0580
Å
Cell c
8.0580
Å
α angle
116.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TlCl7
Tb
2.00 · 20.0%
Tl
1.00 · 10.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-2.4305
eV/atom
Corrected total energy
-44.7128
eV
Raw total energy
-44.7128
eV

Electronic Structure

Indirect band gap
3.8019
eV
Direct band gap
3.8450
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_257_spg65

Decomposition

Tb2TlCl7

Computed at

2023-07-25 16:58:59.026147

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: agm005835005).

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 agm005835005
data_agm005835005
_cell_length_a     5.30553
_cell_length_b     8.05796
_cell_length_c     8.05796
_cell_angle_alpha  115.99543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.63930
_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
  Tb1 Tb 0.50000 0.69704 0.30296 1.00000
  Tb2 Tb 0.50000 0.30296 0.69704 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.70721 0.29279 1.00000
  Cl2 Cl 0.00000 0.29279 0.70721 1.00000
  Cl3 Cl 0.50000 0.04887 0.32675 1.00000
  Cl4 Cl 0.50000 0.95113 0.67325 1.00000
  Cl5 Cl 0.50000 0.32675 0.04887 1.00000
  Cl6 Cl 0.50000 0.67325 0.95113 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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