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Sr7(HBr)2

Alexandria ALEX

Alex-ID: agm006307152 · Space group: C2/m (#12)

Basic Information

Formula
Sr7(HBr)2
Alex-ID
agm006307152
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.96
ų
Cell a
10.0398
Å
Cell b
10.0398
Å
Cell c
4.5394
Å
α angle
78.87
°
β angle
78.87
°
γ angle
85.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(HBr)2
Sr
7.00 · 63.6%
H
2.00 · 18.2%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-27.9334
eV
Raw total energy
-27.9334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
6.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_297_spg12

Decomposition

SrHBr Sr

Computed at

2024-02-19 13:58:38

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: agm006307152).

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 agm006307152
data_agm006307152
_cell_length_a     10.03982
_cell_length_b     10.03982
_cell_length_c     4.53942
_cell_angle_alpha  78.87317
_cell_angle_beta   78.87317
_cell_angle_gamma  85.07145
_cell_volume       439.96057
_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 0.32659 0.96120 0.83834 1.00000
  Sr2 Sr 0.03880 0.67341 0.16166 1.00000
  Sr3 Sr 0.67341 0.03880 0.16166 1.00000
  Sr4 Sr 0.96120 0.32659 0.83834 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Sr6 Sr 0.31713 0.31713 0.26881 1.00000
  Sr7 Sr 0.68287 0.68287 0.73119 1.00000
  H1 H 0.15574 0.15574 0.64991 1.00000
  H2 H 0.84426 0.84426 0.35009 1.00000
  Br1 Br 0.63827 0.36173 0.00000 1.00000
  Br2 Br 0.36173 0.63827 0.00000 1.00000
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