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TbTlCoF6

Alexandria ALEX

Alex-ID: agm005072290 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbTlCoF6
Alex-ID
agm005072290
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
290.49
ų
Cell a
7.6441
Å
Cell b
7.3187
Å
Cell c
7.4135
Å
α angle
119.58
°
β angle
121.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTlCoF6
Tb
2.00 · 11.1%
Tl
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-3.1870
eV/atom
Corrected total energy
-102.6571
eV
Raw total energy
-98.9091
eV

Electronic Structure

Indirect band gap
3.1054
eV
Direct band gap
3.1054
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABCD6_294_spg74

Decomposition

Tl2Co3F8 Tb3TlF10

Computed at

2022-08-06 17:47:39.742771

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: agm005072290).

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 agm005072290
data_agm005072290
_cell_length_a     7.64409
_cell_length_b     7.31873
_cell_length_c     7.41353
_cell_angle_alpha  119.57789
_cell_angle_beta   121.03423
_cell_angle_gamma  90.00000
_cell_volume       290.49091
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.84211 0.59211 0.68423 1.00000
  Tl2 Tl 0.15789 0.40789 0.31577 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.59744 0.84744 0.19489 1.00000
  F2 F 0.86106 0.11106 0.72212 1.00000
  F3 F 0.82925 0.14749 0.26623 1.00000
  F4 F 0.43698 0.61873 0.26623 1.00000
  F5 F 0.43698 0.14749 0.26623 1.00000
  F6 F 0.82925 0.61873 0.26623 1.00000
  F7 F 0.40256 0.15256 0.80511 1.00000
  F8 F 0.13894 0.88894 0.27788 1.00000
  F9 F 0.17075 0.85251 0.73377 1.00000
  F10 F 0.56302 0.38127 0.73377 1.00000
  F11 F 0.56302 0.85251 0.73377 1.00000
  F12 F 0.17075 0.38127 0.73377 1.00000
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