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SrSeBr

Alexandria ALEX

Alex-ID: agm005651107 · Space group: Cmce (#64)

Basic Information

Formula
SrSeBr
Alex-ID
agm005651107
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
375.58
ų
Cell a
5.5725
Å
Cell b
7.9543
Å
Cell c
8.9195
Å
α angle
90.00
°
β angle
108.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSeBr
Sr
4.00 · 33.3%
Se
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.7011
eV/atom
Corrected total energy
-47.8248
eV
Raw total energy
-47.8248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
1.6536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9288_spg64

Decomposition

SrSe Se SrBr2

Computed at

2023-06-18 10:28:21.221314

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: agm005651107).

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 agm005651107
data_agm005651107
_cell_length_a     5.57247
_cell_length_b     7.95427
_cell_length_c     8.91947
_cell_angle_alpha  90.00000
_cell_angle_beta   108.19929
_cell_angle_gamma  90.00000
_cell_volume       375.57752
_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 0.12377 0.96493 0.24752 1.00000
  Sr2 Sr 0.37623 0.46493 0.75248 1.00000
  Sr3 Sr 0.87623 0.03507 0.75248 1.00000
  Sr4 Sr 0.62377 0.53507 0.24752 1.00000
  Se1 Se 0.73337 0.75000 0.96672 1.00000
  Se2 Se 0.76663 0.25000 0.03328 1.00000
  Se3 Se 0.26663 0.25000 0.03328 1.00000
  Se4 Se 0.23337 0.75000 0.96672 1.00000
  Br1 Br 0.19693 0.59486 0.39388 1.00000
  Br2 Br 0.30307 0.09486 0.60612 1.00000
  Br3 Br 0.80307 0.40514 0.60612 1.00000
  Br4 Br 0.69693 0.90514 0.39388 1.00000
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