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SrLi2CeCl8

Alexandria ALEX

Alex-ID: agm004883889 · Space group: P2/m (#10)

Basic Information

Formula
SrLi2CeCl8
Alex-ID
agm004883889
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
341.44
ų
Cell a
6.2568
Å
Cell b
6.2418
Å
Cell c
8.7705
Å
α angle
89.93
°
β angle
89.92
°
γ angle
85.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2CeCl8
Sr
1.00 · 8.3%
Li
2.00 · 16.7%
Ce
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.3845
eV/atom
Corrected total energy
-50.0954
eV
Raw total energy
-50.0954
eV

Electronic Structure

Indirect band gap
1.2224
eV
Direct band gap
1.2226
eV
DOS at Fermi level
-0.0108
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

CeCl4 LiCl SrCl2

Computed at

2023-01-01 22:26:39.034872

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: agm004883889).

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 agm004883889
data_agm004883889
_cell_length_a     6.25683
_cell_length_b     6.24180
_cell_length_c     8.77045
_cell_angle_alpha  89.92865
_cell_angle_beta   89.91779
_cell_angle_gamma  85.44439
_cell_volume       341.43710
_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 0.49937 0.49929 0.68832 1.00000
  Li2 Li 0.50063 0.50071 0.31168 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20605 0.78345 0.23030 1.00000
  Cl2 Cl 0.71565 0.72745 0.00072 1.00000
  Cl3 Cl 0.79410 0.21668 0.23026 1.00000
  Cl4 Cl 0.79395 0.21655 0.76970 1.00000
  Cl5 Cl 0.28435 0.27255 0.99928 1.00000
  Cl6 Cl 0.20590 0.78332 0.76974 1.00000
  Cl7 Cl 0.68303 0.69367 0.50026 1.00000
  Cl8 Cl 0.31697 0.30633 0.49974 1.00000
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