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Tl2Tc2Ag

Alexandria ALEX

Alex-ID: agm005411225 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Tc2Ag
Alex-ID
agm005411225
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.99
ų
Cell a
9.4306
Å
Cell b
9.4306
Å
Cell c
9.4306
Å
α angle
158.76
°
β angle
158.76
°
γ angle
30.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Tc2Ag
Tl
2.00 · 40.0%
Tc
2.00 · 40.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5920
eV/atom
Formation energy
0.5920
eV/atom
Corrected total energy
-25.3556
eV
Raw total energy
-25.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tl Tc Ag

Computed at

2023-03-17 21:38:46.050081

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: agm005411225).

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 agm005411225
data_agm005411225
_cell_length_a     9.43061
_cell_length_b     9.43061
_cell_length_c     9.43061
_cell_angle_alpha  158.76239
_cell_angle_beta   158.76239
_cell_angle_gamma  30.21166
_cell_volume       109.98537
_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 0.60991 0.60991 0.00000 1.00000
  Tl2 Tl 0.39009 0.39009 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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