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TlTc2

Alexandria ALEX

Alex-ID: agm005446325 · Space group: Cmcm (#63)

Basic Information

Formula
TlTc2
Alex-ID
agm005446325
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
101.03
ų
Cell a
7.3624
Å
Cell b
7.3624
Å
Cell c
4.6807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc2
Tl
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6058
eV/atom
Formation energy
0.6058
eV/atom
Corrected total energy
-42.5616
eV
Raw total energy
-42.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7593
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Tc Tl

Computed at

2023-03-22 00:30:41.151044

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: agm005446325).

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 agm005446325
data_agm005446325
_cell_length_a     7.36239
_cell_length_b     7.36239
_cell_length_c     4.68073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.53544
_cell_volume       101.02585
_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 0.10885 0.89115 0.75000 1.00000
  Tl2 Tl 0.89115 0.10885 0.25000 1.00000
  Tc1 Tc 0.78219 0.21781 0.75000 1.00000
  Tc2 Tc 0.43908 0.56092 0.75000 1.00000
  Tc3 Tc 0.21781 0.78219 0.25000 1.00000
  Tc4 Tc 0.56092 0.43908 0.25000 1.00000
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