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Be2SBr

Alexandria ALEX

Alex-ID: agm002034962 · Space group: P1 (#1)

Basic Information

Formula
Be2SBr
Alex-ID
agm002034962
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.85
ų
Cell a
4.7137
Å
Cell b
5.5967
Å
Cell c
7.8023
Å
α angle
81.16
°
β angle
75.01
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2SBr
Be
4.00 · 50.0%
S
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
-0.7492
eV/atom
Corrected total energy
-32.4994
eV
Raw total energy
-31.1725
eV

Electronic Structure

Indirect band gap
2.5240
eV
Direct band gap
2.8409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3761_spg1

Decomposition

BeS Be BeBr2

Computed at

2021-09-28 16:44:16

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: agm002034962).

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 agm002034962
data_agm002034962
_cell_length_a     4.71368
_cell_length_b     5.59667
_cell_length_c     7.80228
_cell_angle_alpha  81.16246
_cell_angle_beta   75.00734
_cell_angle_gamma  71.37981
_cell_volume       187.84881
_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
  Be1 Be 0.16025 0.07701 0.35253 1.00000
  Be2 Be 0.43360 0.82672 0.10902 1.00000
  Be3 Be 0.00572 0.41883 0.20054 1.00000
  Be4 Be 0.72198 0.11781 0.31083 1.00000
  S1 S 0.46095 0.17613 0.11671 1.00000
  S2 S 0.07603 0.74991 0.28595 1.00000
  Br1 Br 0.37133 0.07396 0.56660 1.00000
  Br2 Br 0.83483 0.59376 0.94991 1.00000
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