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Sr7H2Br3

Alexandria ALEX

Alex-ID: agm101567656 · Space group: P1 (#1)

Basic Information

Formula
Sr7H2Br3
Alex-ID
agm101567656
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
451.76
ų
Cell a
7.1919
Å
Cell b
7.4781
Å
Cell c
10.2468
Å
α angle
95.08
°
β angle
102.93
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7H2Br3
Sr
7.00 · 58.3%
H
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.7973
eV/atom
Corrected total energy
-32.8922
eV
Raw total energy
-32.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2004
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_870_spg1

Decomposition

SrHBr Sr SrBr2

Computed at

2025-05-16 09:48:16

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: agm101567656).

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 agm101567656
data_agm101567656
_cell_length_a     7.19186
_cell_length_b     7.47811
_cell_length_c     10.24685
_cell_angle_alpha  95.07893
_cell_angle_beta   102.93367
_cell_angle_gamma  120.01584
_cell_volume       451.76106
_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 0.14046 0.62663 0.53473 1.00000
  Sr2 Sr 0.33716 0.32013 0.26857 1.00000
  Sr3 Sr 0.64152 0.97060 0.31244 1.00000
  Sr4 Sr 0.90658 0.59670 0.13357 1.00000
  Sr5 Sr 0.66968 0.59315 0.74309 1.00000
  Sr6 Sr 0.11471 0.38361 0.87065 1.00000
  Sr7 Sr 0.44320 0.01672 0.89857 1.00000
  H1 H 0.78022 0.38077 0.90324 1.00000
  H2 H 0.35837 0.65425 0.76706 1.00000
  Br1 Br 0.86557 0.98623 0.02796 1.00000
  Br2 Br 0.07761 0.95708 0.40422 1.00000
  Br3 Br 0.66494 0.01413 0.63591 1.00000
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