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SmTl2Co3F12

Alexandria ALEX

Alex-ID: agm004498024 · Space group: R-3m (#166)

Basic Information

Formula
SmTl2Co3F12
Alex-ID
agm004498024
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.37
ų
Cell a
7.0103
Å
Cell b
7.0103
Å
Cell c
7.0103
Å
α angle
66.03
°
β angle
66.03
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl2Co3F12
Sm
1.00 · 5.6%
Tl
2.00 · 11.1%
Co
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-2.7089
eV/atom
Corrected total energy
-96.6334
eV
Raw total energy
-91.0114
eV

Electronic Structure

Indirect band gap
0.0614
eV
Direct band gap
0.0756
eV
DOS at Fermi level
5.8452
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Tl3F5 Sm3TlF10 Tl2Co3F8 CoF2

Computed at

2022-06-19 08:35:10.142281

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: agm004498024).

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 agm004498024
data_agm004498024
_cell_length_a     7.01029
_cell_length_b     7.01029
_cell_length_c     7.01029
_cell_angle_alpha  66.02676
_cell_angle_beta   66.02676
_cell_angle_gamma  66.02676
_cell_volume       275.37255
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.61397 0.61397 0.61397 1.00000
  Tl2 Tl 0.38603 0.38603 0.38603 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  F1 F 0.26444 0.26444 0.90412 1.00000
  F2 F 0.87231 0.87231 0.39174 1.00000
  F3 F 0.39174 0.87231 0.87231 1.00000
  F4 F 0.90412 0.26444 0.26444 1.00000
  F5 F 0.87231 0.39174 0.87231 1.00000
  F6 F 0.26444 0.90412 0.26444 1.00000
  F7 F 0.73556 0.73556 0.09588 1.00000
  F8 F 0.12769 0.12769 0.60826 1.00000
  F9 F 0.60826 0.12769 0.12769 1.00000
  F10 F 0.09588 0.73556 0.73556 1.00000
  F11 F 0.12769 0.60826 0.12769 1.00000
  F12 F 0.73556 0.09588 0.73556 1.00000
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