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SrCl

Alexandria ALEX

Alex-ID: agm005481791 · Space group: Cm (#8)

Basic Information

Formula
SrCl
Alex-ID
agm005481791
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
250.22
ų
Cell a
4.4859
Å
Cell b
4.4859
Å
Cell c
14.6133
Å
α angle
80.83
°
β angle
80.83
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCl
Sr
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-1.9618
eV/atom
Corrected total energy
-20.6009
eV
Raw total energy
-20.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
2.6649
Total magnetisation
0.8281
μB

Additional Information

Prototype ID

AB_3358_spg8

Decomposition

SrCl2 Sr

Computed at

2023-03-20 15:07:18.623331

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: agm005481791).

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 agm005481791
data_agm005481791
_cell_length_a     4.48587
_cell_length_b     4.48587
_cell_length_c     14.61335
_cell_angle_alpha  80.83035
_cell_angle_beta   80.83035
_cell_angle_gamma  59.95849
_cell_volume       250.21564
_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 0.29258 0.29258 0.35508 1.00000
  Sr2 Sr 0.87433 0.87433 0.59987 1.00000
  Sr3 Sr 0.43428 0.43428 0.90989 1.00000
  Cl1 Cl 0.06802 0.06802 0.00568 1.00000
  Cl2 Cl 0.50542 0.50542 0.70293 1.00000
  Cl3 Cl 0.65870 0.65870 0.25988 1.00000
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