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Cs2TlFe2F7

Alexandria ALEX

Alex-ID: agm004592166 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TlFe2F7
Alex-ID
agm004592166
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.42
ų
Cell a
4.2763
Å
Cell b
4.2763
Å
Cell c
12.2098
Å
α angle
80.15
°
β angle
80.15
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlFe2F7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Fe
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-2.6978
eV/atom
Corrected total energy
-63.3222
eV
Raw total energy
-57.8562
eV

Electronic Structure

Indirect band gap
3.2776
eV
Direct band gap
3.5061
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsTlFeF4 Cs4Fe3F10 FeF2

Computed at

2022-06-26 11:49:30.627248

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: agm004592166).

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 agm004592166
data_agm004592166
_cell_length_a     4.27627
_cell_length_b     4.27627
_cell_length_c     12.20980
_cell_angle_alpha  80.15292
_cell_angle_beta   80.15292
_cell_angle_gamma  91.35811
_cell_volume       216.42116
_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
  Cs1 Cs 0.81459 0.81459 0.37074 1.00000
  Cs2 Cs 0.18541 0.18541 0.62926 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.59021 0.59021 0.81960 1.00000
  Fe2 Fe 0.40979 0.40979 0.18040 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.32006 0.32006 0.35961 1.00000
  F3 F 0.67994 0.67994 0.64039 1.00000
  F4 F 0.90989 0.41009 0.18067 1.00000
  F5 F 0.41009 0.90989 0.18067 1.00000
  F6 F 0.58991 0.09011 0.81933 1.00000
  F7 F 0.09011 0.58991 0.81933 1.00000
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