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TbTlCo

Alexandria ALEX

Alex-ID: agm005692247 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TbTlCo
Alex-ID
agm005692247
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
144.32
ų
Cell a
3.8786
Å
Cell b
3.8787
Å
Cell c
11.3013
Å
α angle
80.13
°
β angle
80.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTlCo
Tb
2.00 · 33.3%
Tl
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.2210
eV/atom
Corrected total energy
-29.5706
eV
Raw total energy
-29.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.7921
Total magnetisation
0.5072
μB

Additional Information

Prototype ID

ABC_724_spg160

Decomposition

Tb2Co17 TbTl3 Tb2TlCo2

Computed at

2023-06-19 08:34:56.441866

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: agm005692247).

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 agm005692247
data_agm005692247
_cell_length_a     3.87863
_cell_length_b     3.87868
_cell_length_c     11.30132
_cell_angle_alpha  80.13142
_cell_angle_beta   80.12052
_cell_angle_gamma  60.00051
_cell_volume       144.32421
_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 0.46499 0.08638 0.68499 1.00000
  Tb2 Tb 0.57504 0.19569 0.35549 1.00000
  Tl1 Tl 0.31867 0.93851 0.12526 1.00000
  Tl2 Tl 0.05507 0.67619 0.91498 1.00000
  Co1 Co 0.85338 0.47453 0.52002 1.00000
  Co2 Co 0.18660 0.80776 0.52037 1.00000
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