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LiTl2CoF5

Alexandria ALEX

Alex-ID: agm005152138 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTl2CoF5
Alex-ID
agm005152138
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
302.37
ų
Cell a
3.3680
Å
Cell b
7.6074
Å
Cell c
12.1014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2CoF5
Li
2.00 · 11.1%
Tl
4.00 · 22.2%
Co
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-2.3547
eV/atom
Corrected total energy
-84.1298
eV
Raw total energy
-80.3818
eV

Electronic Structure

Indirect band gap
2.3831
eV
Direct band gap
2.3831
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0049
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Tl2Co3F8 TlF LiF

Computed at

2023-01-09 13:01:38.242135

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: agm005152138).

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 agm005152138
data_agm005152138
_cell_length_a     3.36800
_cell_length_b     7.60740
_cell_length_c     12.10143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.78911
_cell_volume       302.36711
_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
  Li1 Li 0.55799 0.11599 0.94132 1.00000
  Li2 Li 0.44201 0.88401 0.44132 1.00000
  Tl1 Tl 0.85809 0.71618 0.81580 1.00000
  Tl2 Tl 0.09336 0.18671 0.66594 1.00000
  Tl3 Tl 0.14191 0.28382 0.31580 1.00000
  Tl4 Tl 0.90664 0.81329 0.16594 1.00000
  Co1 Co 0.79699 0.59399 0.52514 1.00000
  Co2 Co 0.20301 0.40601 0.02514 1.00000
  F1 F 0.33728 0.67456 0.00136 1.00000
  F2 F 0.68619 0.37238 0.91715 1.00000
  F3 F 0.49981 0.99962 0.80615 1.00000
  F4 F 0.28754 0.57509 0.63051 1.00000
  F5 F 0.93684 0.87369 0.52059 1.00000
  F6 F 0.66272 0.32544 0.50136 1.00000
  F7 F 0.31381 0.62762 0.41715 1.00000
  F8 F 0.50019 0.00038 0.30615 1.00000
  F9 F 0.71246 0.42491 0.13051 1.00000
  F10 F 0.06316 0.12631 0.02059 1.00000
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