Navigation

HEAS Data Platform · Materials Science Database

Sr2Cl3

Alexandria ALEX

Alex-ID: agm005507592 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr2Cl3
Alex-ID
agm005507592
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
363.36
ų
Cell a
8.8553
Å
Cell b
8.2760
Å
Cell c
7.3700
Å
α angle
68.66
°
β angle
60.52
°
γ angle
50.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cl3
Sr
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
-2.3795
eV/atom
Corrected total energy
-38.0758
eV
Raw total energy
-38.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.0084
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

A2B3_512_spg43

Decomposition

SrCl2 Sr

Computed at

2023-03-20 22:19:30.236926

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: agm005507592).

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 agm005507592
data_agm005507592
_cell_length_a     8.85535
_cell_length_b     8.27595
_cell_length_c     7.37001
_cell_angle_alpha  68.66013
_cell_angle_beta   60.51626
_cell_angle_gamma  50.82361
_cell_volume       363.35556
_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 0.34960 0.57480 0.27480 1.00000
  Sr2 Sr 0.80080 0.27480 0.57480 1.00000
  Sr3 Sr 0.67520 0.90040 0.44920 1.00000
  Sr4 Sr 0.97520 0.44920 0.90040 1.00000
  Cl1 Cl 0.41813 0.29472 0.67118 1.00000
  Cl2 Cl 0.61597 0.67118 0.29472 1.00000
  Cl3 Cl 0.95528 0.83187 0.63403 1.00000
  Cl4 Cl 0.57882 0.63403 0.83187 1.00000
  Cl5 Cl 0.81550 0.18450 0.18450 1.00000
  Cl6 Cl 0.06550 0.43450 0.43450 1.00000
Get direct link