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TbTl2AgF6

Alexandria ALEX

Alex-ID: agm004937656 · Space group: P2_1/c (#14)

Basic Information

Formula
TbTl2AgF6
Alex-ID
agm004937656
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
388.29
ų
Cell a
6.3948
Å
Cell b
6.5070
Å
Cell c
9.3327
Å
α angle
90.00
°
β angle
89.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl2AgF6
Tb
2.00 · 10.0%
Tl
4.00 · 20.0%
Ag
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-2.8198
eV/atom
Corrected total energy
-97.8743
eV
Raw total energy
-97.8743
eV

Electronic Structure

Indirect band gap
2.8226
eV
Direct band gap
3.0222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1944
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

Tb3TlF10 Tl2F3 Tl3F5 Ag

Computed at

2022-07-22 17:52:39.636297

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: agm004937656).

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 agm004937656
data_agm004937656
_cell_length_a     6.39483
_cell_length_b     6.50705
_cell_length_c     9.33266
_cell_angle_alpha  90.00000
_cell_angle_beta   89.01514
_cell_angle_gamma  90.00000
_cell_volume       388.28851
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.01096 0.96137 0.25222 1.00000
  Tl2 Tl 0.51096 0.53863 0.75222 1.00000
  Tl3 Tl 0.98904 0.03863 0.74778 1.00000
  Tl4 Tl 0.48904 0.46137 0.24778 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  F1 F 0.27880 0.69240 0.03750 1.00000
  F2 F 0.77880 0.80760 0.53750 1.00000
  F3 F 0.72120 0.30760 0.96250 1.00000
  F4 F 0.22120 0.19240 0.46250 1.00000
  F5 F 0.31220 0.72375 0.45338 1.00000
  F6 F 0.81220 0.77625 0.95338 1.00000
  F7 F 0.68780 0.27625 0.54662 1.00000
  F8 F 0.18780 0.22375 0.04662 1.00000
  F9 F 0.91218 0.53036 0.22883 1.00000
  F10 F 0.41218 0.96964 0.72883 1.00000
  F11 F 0.08782 0.46964 0.77117 1.00000
  F12 F 0.58782 0.03036 0.27117 1.00000
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