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Tl3Tc4

Alexandria ALEX

Alex-ID: agm005487609 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3Tc4
Alex-ID
agm005487609
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.55
ų
Cell a
14.9851
Å
Cell b
14.9851
Å
Cell c
14.9851
Å
α angle
168.42
°
β angle
168.42
°
γ angle
16.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Tc4
Tl
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3585
eV/atom
Formation energy
0.3585
eV/atom
Corrected total energy
-46.0531
eV
Raw total energy
-46.0531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Tc Tl

Computed at

2023-03-18 03:46:44.351595

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: agm005487609).

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 agm005487609
data_agm005487609
_cell_length_a     14.98512
_cell_length_b     14.98512
_cell_length_c     14.98512
_cell_angle_alpha  168.42142
_cell_angle_beta   168.42142
_cell_angle_gamma  16.40269
_cell_volume       135.55117
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.69816 0.69816 0.00000 1.00000
  Tl3 Tl 0.30184 0.30184 0.00000 1.00000
  Tc1 Tc 0.87771 0.87771 0.00000 1.00000
  Tc2 Tc 0.12229 0.12229 0.00000 1.00000
  Tc3 Tc 0.57489 0.57489 0.00000 1.00000
  Tc4 Tc 0.42511 0.42511 0.00000 1.00000
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