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Sr3Cl2

Alexandria ALEX

Alex-ID: agm005506098 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr3Cl2
Alex-ID
agm005506098
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
426.90
ų
Cell a
10.7233
Å
Cell b
9.6662
Å
Cell c
7.2805
Å
α angle
77.09
°
β angle
61.48
°
γ angle
41.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cl2
Sr
6.00 · 60.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
-1.4685
eV/atom
Corrected total energy
-29.8379
eV
Raw total energy
-29.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.5501
Total magnetisation
0.4125
μB

Additional Information

Prototype ID

A2B3_921_spg43

Decomposition

SrCl2 Sr

Computed at

2023-03-20 22:08:28.682301

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: agm005506098).

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 agm005506098
data_agm005506098
_cell_length_a     10.72326
_cell_length_b     9.66623
_cell_length_c     7.28054
_cell_angle_alpha  77.08690
_cell_angle_beta   61.47748
_cell_angle_gamma  41.43562
_cell_volume       426.89667
_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 0.45992 0.16315 0.75161 1.00000
  Sr2 Sr 0.62532 0.75161 0.16315 1.00000
  Sr3 Sr 0.49839 0.62468 0.79008 1.00000
  Sr4 Sr 0.08685 0.79008 0.62468 1.00000
  Sr5 Sr 0.06018 0.43982 0.43982 1.00000
  Sr6 Sr 0.81018 0.18982 0.18982 1.00000
  Cl1 Cl 0.20703 0.91923 0.22620 1.00000
  Cl2 Cl 0.64754 0.22620 0.91923 1.00000
  Cl3 Cl 0.02380 0.60246 0.04297 1.00000
  Cl4 Cl 0.33077 0.04297 0.60246 1.00000
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