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SrCeCl6

Alexandria ALEX

Alex-ID: agm070054677 · Space group: C2/m (#12)

Basic Information

Formula
SrCeCl6
Alex-ID
agm070054677
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.63
ų
Cell a
6.9755
Å
Cell b
6.9755
Å
Cell c
6.9774
Å
α angle
82.60
°
β angle
97.40
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeCl6
Sr
1.00 · 12.5%
Ce
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.5690
eV/atom
Corrected total energy
-35.6983
eV
Raw total energy
-35.6983
eV

Electronic Structure

Indirect band gap
1.4841
eV
Direct band gap
1.4844
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

CeCl4 SrCl2

Computed at

2024-12-03 01:23:11

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: agm070054677).

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 agm070054677
data_agm070054677
_cell_length_a     6.97554
_cell_length_b     6.97554
_cell_length_c     6.97737
_cell_angle_alpha  82.60012
_cell_angle_beta   97.39988
_cell_angle_gamma  60.48724
_cell_volume       285.63150
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.74345 0.25655 0.76894 1.00000
  Cl2 Cl 0.87228 0.42453 0.23311 1.00000
  Cl3 Cl 0.25655 0.74345 0.23106 1.00000
  Cl4 Cl 0.42453 0.87228 0.76689 1.00000
  Cl5 Cl 0.12772 0.57547 0.76689 1.00000
  Cl6 Cl 0.57547 0.12772 0.23311 1.00000
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