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Tl

Alexandria ALEX

Alex-ID: agm012321789 · Space group: Cmmm (#65)

Basic Information

Formula
Tl
Alex-ID
agm012321789
Elements
1
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.55
ų
Cell a
14.8575
Å
Cell b
14.8575
Å
Cell c
3.5686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl
Tl
7.00 · 100.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-16.3774
eV
Raw total energy
-16.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_970_spg139

Decomposition

Tl

Computed at

2025-04-19 09:54:14

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: agm012321789).

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 agm012321789
data_agm012321789
_cell_length_a     14.85750
_cell_length_b     14.85750
_cell_length_c     3.56858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.81663
_cell_volume       219.55493
_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
  Tl1 Tl 0.14012 0.85988 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.85988 0.14012 0.00000 1.00000
  Tl4 Tl 0.43003 0.56997 0.50000 1.00000
  Tl5 Tl 0.56997 0.43003 0.50000 1.00000
  Tl6 Tl 0.29221 0.70779 0.50000 1.00000
  Tl7 Tl 0.70779 0.29221 0.50000 1.00000
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