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Sr4H8Br

Alexandria ALEX

Alex-ID: agm097486247 · Space group: Cm (#8)

Basic Information

Formula
Sr4H8Br
Alex-ID
agm097486247
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
225.27
ų
Cell a
4.1671
Å
Cell b
7.2149
Å
Cell c
8.5283
Å
α angle
114.31
°
β angle
104.05
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4H8Br
Sr
4.00 · 30.8%
H
8.00 · 61.5%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.6624
eV/atom
Corrected total energy
-42.9601
eV
Raw total energy
-42.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2185_spg8

Decomposition

Sr7(H6Br)2 SrH10 SrH2

Computed at

2025-06-21 19:44:14

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: agm097486247).

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 agm097486247
data_agm097486247
_cell_length_a     4.16715
_cell_length_b     7.21493
_cell_length_c     8.52828
_cell_angle_alpha  114.30668
_cell_angle_beta   104.04534
_cell_angle_gamma  89.94838
_cell_volume       225.26765
_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 0.99071 0.18155 0.13247 1.00000
  Sr2 Sr 0.17551 0.99822 0.50727 1.00000
  Sr3 Sr 0.48465 0.63698 0.11992 1.00000
  Sr4 Sr 0.68437 0.53693 0.52329 1.00000
  H1 H 0.15865 0.31649 0.47154 1.00000
  H2 H 0.91021 0.41415 0.96783 1.00000
  H3 H 0.09720 0.59403 0.34849 1.00000
  H4 H 0.76175 0.22740 0.68349 1.00000
  H5 H 0.52511 0.34795 0.20213 1.00000
  H6 H 0.71085 0.20792 0.58020 1.00000
  H7 H 0.01727 0.86984 0.18643 1.00000
  H8 H 0.64805 0.82818 0.45137 1.00000
  Br1 Br 0.33565 0.84036 0.82557 1.00000
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