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Tb3TlAg2

Alexandria ALEX

Alex-ID: agm034243584 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3TlAg2
Alex-ID
agm034243584
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.07
ų
Cell a
8.3500
Å
Cell b
8.3500
Å
Cell c
3.6584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlAg2
Tb
3.00 · 50.0%
Tl
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.3099
eV/atom
Corrected total energy
-23.8252
eV
Raw total energy
-23.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
6.4430
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Tb5Tl4Ag TbAg

Computed at

2025-04-14 22:52:34

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: agm034243584).

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 agm034243584
data_agm034243584
_cell_length_a     8.34996
_cell_length_b     8.34996
_cell_length_c     3.65844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12301
_cell_volume       153.06885
_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 0.82776 0.17224 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.17224 0.82776 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.33515 0.66485 0.50000 1.00000
  Ag2 Ag 0.66485 0.33515 0.50000 1.00000
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