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KTl2CrF5

Alexandria ALEX

Alex-ID: agm005178162 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KTl2CrF5
Alex-ID
agm005178162
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.56
ų
Cell a
4.1329
Å
Cell b
5.9462
Å
Cell c
7.7559
Å
α angle
112.54
°
β angle
105.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2CrF5
K
1.00 · 11.1%
Tl
2.00 · 22.2%
Cr
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-2.4644
eV/atom
Corrected total energy
-44.7401
eV
Raw total energy
-42.7271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.6651
Total magnetisation
3.5333
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

KTl2CrF6 K2Cr2F7 Tl

Computed at

2023-01-20 13:06:43.266591

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: agm005178162).

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 agm005178162
data_agm005178162
_cell_length_a     4.13293
_cell_length_b     5.94617
_cell_length_c     7.75592
_cell_angle_alpha  112.54019
_cell_angle_beta   105.45236
_cell_angle_gamma  90.00000
_cell_volume       168.55867
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.23083 0.23083 0.46167 1.00000
  Tl2 Tl 0.76917 0.76917 0.53833 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.60202 0.86097 0.20403 1.00000
  F2 F 0.39798 0.13903 0.79597 1.00000
  F3 F 0.39798 0.65694 0.79597 1.00000
  F4 F 0.60202 0.34306 0.20403 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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