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TaTl2(SeF2)2

Alexandria ALEX

Alex-ID: agm004565626 · Space group: C2/m (#12)

Basic Information

Formula
TaTl2(SeF2)2
Alex-ID
agm004565626
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.99
ų
Cell a
5.4820
Å
Cell b
7.1510
Å
Cell c
7.1510
Å
α angle
49.85
°
β angle
87.35
°
γ angle
87.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl2(SeF2)2
Ta
1.00 · 11.1%
Tl
2.00 · 22.2%
Se
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-2.0676
eV/atom
Corrected total energy
-47.8567
eV
Raw total energy
-47.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_99_spg2

Decomposition

TaTl3Se4 Tl2Se5 Tl2Se TaTlF6

Computed at

2022-06-19 14:10:09.069161

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: agm004565626).

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 agm004565626
data_agm004565626
_cell_length_a     5.48200
_cell_length_b     7.15102
_cell_length_c     7.15102
_cell_angle_alpha  49.84860
_cell_angle_beta   87.35489
_cell_angle_gamma  87.35489
_cell_volume       213.99326
_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
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.26551 0.69485 0.69485 1.00000
  Tl2 Tl 0.73449 0.30515 0.30515 1.00000
  Se1 Se 0.26015 0.18113 0.18113 1.00000
  Se2 Se 0.73985 0.81887 0.81887 1.00000
  F1 F 0.29021 0.72206 0.17830 1.00000
  F2 F 0.70979 0.82170 0.27794 1.00000
  F3 F 0.70979 0.27794 0.82170 1.00000
  F4 F 0.29021 0.17830 0.72206 1.00000
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