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Sr3Cl

Alexandria ALEX

Alex-ID: agm005489048 · Space group: Pmmn (#59)

Basic Information

Formula
Sr3Cl
Alex-ID
agm005489048
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
429.45
ų
Cell a
6.4589
Å
Cell b
8.1684
Å
Cell c
8.1398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cl
Sr
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3921
eV/atom
Formation energy
-0.6886
eV/atom
Corrected total energy
-18.1533
eV
Raw total energy
-18.1533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5657
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3_1043_spg59

Decomposition

SrCl2 Sr

Computed at

2023-03-18 18:16:17.133966

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: agm005489048).

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 agm005489048
data_agm005489048
_cell_length_a     6.45886
_cell_length_b     8.16845
_cell_length_c     8.13979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.44624
_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 0.50000 0.00000 0.37492 1.00000
  Sr2 Sr 0.00000 0.50000 0.62508 1.00000
  Sr3 Sr 0.00000 0.74405 0.13722 1.00000
  Sr4 Sr 0.00000 0.25595 0.13722 1.00000
  Sr5 Sr 0.50000 0.24405 0.86278 1.00000
  Sr6 Sr 0.50000 0.75595 0.86278 1.00000
  Cl1 Cl 0.00000 0.00000 0.39491 1.00000
  Cl2 Cl 0.50000 0.50000 0.60509 1.00000
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