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SrLi2CoF8

Alexandria ALEX

Alex-ID: agm004890645 · Space group: C2/m (#12)

Basic Information

Formula
SrLi2CoF8
Alex-ID
agm004890645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.75
ų
Cell a
4.7999
Å
Cell b
4.8205
Å
Cell c
6.9228
Å
α angle
83.70
°
β angle
83.79
°
γ angle
81.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2CoF8
Sr
1.00 · 8.3%
Li
2.00 · 16.7%
Co
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-2.8806
eV/atom
Corrected total energy
-58.5722
eV
Raw total energy
-56.6982
eV

Electronic Structure

Indirect band gap
0.8842
eV
Direct band gap
0.8842
eV
DOS at Fermi level
-0.0639
Total magnetisation
0.9976
μB

Additional Information

Prototype ID

ABC2D8_207_spg8

Decomposition

Li2CoF6 SrF2

Computed at

2023-01-01 22:26:40.114875

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: agm004890645).

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 agm004890645
data_agm004890645
_cell_length_a     4.79991
_cell_length_b     4.82045
_cell_length_c     6.92278
_cell_angle_alpha  83.69765
_cell_angle_beta   83.78533
_cell_angle_gamma  81.44817
_cell_volume       156.74895
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.45643 0.45661 0.72101 1.00000
  Li2 Li 0.54357 0.54339 0.27899 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  F1 F 0.19826 0.79424 0.19217 1.00000
  F2 F 0.75396 0.75434 0.03378 1.00000
  F3 F 0.79352 0.19798 0.19153 1.00000
  F4 F 0.80174 0.20576 0.80783 1.00000
  F5 F 0.24604 0.24566 0.96622 1.00000
  F6 F 0.20648 0.80202 0.80847 1.00000
  F7 F 0.67127 0.67395 0.50629 1.00000
  F8 F 0.32873 0.32605 0.49371 1.00000
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