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Sr4H2Cl5

Alexandria ALEX

Alex-ID: agm006344512 · Space group: C2/m (#12)

Basic Information

Formula
Sr4H2Cl5
Alex-ID
agm006344512
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.41
ų
Cell a
9.5458
Å
Cell b
9.5458
Å
Cell c
7.9969
Å
α angle
71.31
°
β angle
71.31
°
γ angle
26.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4H2Cl5
Sr
4.00 · 36.4%
H
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-2.0163
eV/atom
Corrected total energy
-41.6866
eV
Raw total energy
-41.6866
eV

Electronic Structure

Indirect band gap
0.0203
eV
Direct band gap
0.4345
eV
DOS at Fermi level
1.9426
Total magnetisation
0.9560
μB

Additional Information

Prototype ID

A2B4C5_84_spg2

Decomposition

SrHCl Sr SrCl2

Computed at

2024-02-23 19:18:15

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: agm006344512).

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 agm006344512
data_agm006344512
_cell_length_a     9.54576
_cell_length_b     9.54576
_cell_length_c     7.99690
_cell_angle_alpha  71.31352
_cell_angle_beta   71.31352
_cell_angle_gamma  26.34892
_cell_volume       305.40851
_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 0.30734 0.30734 0.20812 1.00000
  Sr2 Sr 0.00818 0.00818 0.75228 1.00000
  Sr3 Sr 0.69266 0.69266 0.79188 1.00000
  Sr4 Sr 0.99182 0.99182 0.24772 1.00000
  H1 H 0.43889 0.43889 0.17112 1.00000
  H2 H 0.56111 0.56111 0.82888 1.00000
  Cl1 Cl 0.83336 0.83336 0.93054 1.00000
  Cl2 Cl 0.16664 0.16664 0.06946 1.00000
  Cl3 Cl 0.82643 0.82643 0.44055 1.00000
  Cl4 Cl 0.50000 0.50000 0.50000 1.00000
  Cl5 Cl 0.17357 0.17357 0.55945 1.00000
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