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TbAg8F6

Alexandria ALEX

Alex-ID: agm072148349 · Space group: P-1 (#2)

Basic Information

Formula
TbAg8F6
Alex-ID
agm072148349
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.91
ų
Cell a
6.0106
Å
Cell b
5.9030
Å
Cell c
9.2884
Å
α angle
76.00
°
β angle
83.17
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAg8F6
Tb
1.00 · 6.7%
Ag
8.00 · 53.3%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-1.6220
eV/atom
Corrected total energy
-60.2950
eV
Raw total energy
-60.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_180_spg147

Decomposition

Ag2F Ag TbF3

Computed at

2024-10-06 01:48:08.475976

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: agm072148349).

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 agm072148349
data_agm072148349
_cell_length_a     6.01064
_cell_length_b     5.90304
_cell_length_c     9.28838
_cell_angle_alpha  76.00085
_cell_angle_beta   83.16613
_cell_angle_gamma  59.28429
_cell_volume       274.90854
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16413 0.62235 0.63827 1.00000
  Ag2 Ag 0.83587 0.37765 0.36173 1.00000
  Ag3 Ag 0.34315 0.37537 0.36392 1.00000
  Ag4 Ag 0.34306 0.86348 0.38101 1.00000
  Ag5 Ag 0.83722 0.86250 0.38721 1.00000
  Ag6 Ag 0.65685 0.62463 0.63608 1.00000
  Ag7 Ag 0.65694 0.13652 0.61899 1.00000
  Ag8 Ag 0.16278 0.13750 0.61279 1.00000
  F1 F 0.30440 0.94383 0.13714 1.00000
  F2 F 0.72803 0.23449 0.16243 1.00000
  F3 F 0.02095 0.64405 0.16636 1.00000
  F4 F 0.69560 0.05617 0.86286 1.00000
  F5 F 0.27197 0.76551 0.83757 1.00000
  F6 F 0.97905 0.35595 0.83364 1.00000
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