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Sr5(HCl)2

Alexandria ALEX

Alex-ID: agm007245897 · Space group: Ima2 (#46)

Basic Information

Formula
Sr5(HCl)2
Alex-ID
agm007245897
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
663.56
ų
Cell a
10.2465
Å
Cell b
10.2465
Å
Cell c
10.2465
Å
α angle
136.72
°
β angle
110.66
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(HCl)2
Sr
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
-0.9771
eV/atom
Corrected total energy
-52.4565
eV
Raw total energy
-52.4565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
9.2823
Total magnetisation
1.2941
μB

Additional Information

Prototype ID

A2B2C5_679_spg46

Decomposition

SrHCl Sr

Computed at

2024-03-05 06:18:25.879301

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: agm007245897).

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 agm007245897
data_agm007245897
_cell_length_a     10.24653
_cell_length_b     10.24653
_cell_length_c     10.24653
_cell_angle_alpha  136.72482
_cell_angle_beta   110.65849
_cell_angle_gamma  85.36161
_cell_volume       663.56054
_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 0.61717 0.45253 0.14615 1.00000
  Sr2 Sr 0.38283 0.52898 0.83536 1.00000
  Sr3 Sr 0.80639 0.95253 0.83536 1.00000
  Sr4 Sr 0.19361 0.02898 0.14615 1.00000
  Sr5 Sr 0.66791 0.21174 0.63431 1.00000
  Sr6 Sr 0.33209 0.96640 0.54383 1.00000
  Sr7 Sr 0.07743 0.71174 0.54383 1.00000
  Sr8 Sr 0.92257 0.46640 0.63431 1.00000
  Sr9 Sr 0.87057 0.79197 0.16254 1.00000
  Sr10 Sr 0.12943 0.29197 0.92140 1.00000
  H1 H 0.64266 0.52718 0.96595 1.00000
  H2 H 0.35734 0.32329 0.88453 1.00000
  H3 H 0.06123 0.02718 0.88453 1.00000
  H4 H 0.93877 0.82329 0.96595 1.00000
  Cl1 Cl 0.50000 0.78973 0.28973 1.00000
  Cl2 Cl 0.00000 0.28973 0.28973 1.00000
  Cl3 Cl 0.69757 0.07253 0.27010 1.00000
  Cl4 Cl 0.30243 0.57253 0.37496 1.00000
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