Navigation

HEAS Data Platform · Materials Science Database

Sr3Se2Br

Alexandria ALEX

Alex-ID: agm005802317 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Se2Br
Alex-ID
agm005802317
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
477.70
ų
Cell a
4.5543
Å
Cell b
8.7837
Å
Cell c
12.3642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Se2Br
Sr
6.00 · 50.0%
Se
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-1.6859
eV/atom
Corrected total energy
-47.6758
eV
Raw total energy
-47.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
2.2831
Total magnetisation
1.4008
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

SrSe Sr SrBr2

Computed at

2023-08-24 21:33:25.016308

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: agm005802317).

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 agm005802317
data_agm005802317
_cell_length_a     4.55431
_cell_length_b     8.78370
_cell_length_c     12.36423
_cell_angle_alpha  90.00079
_cell_angle_beta   90.00000
_cell_angle_gamma  105.02543
_cell_volume       477.70428
_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 0.63008 0.26017 0.00997 1.00000
  Sr2 Sr 0.99192 0.98383 0.75000 1.00000
  Sr3 Sr 0.63008 0.26017 0.49003 1.00000
  Sr4 Sr 0.00808 0.01617 0.25000 1.00000
  Sr5 Sr 0.36992 0.73983 0.99003 1.00000
  Sr6 Sr 0.36992 0.73983 0.50997 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.62558 0.25116 0.25000 1.00000
  Se4 Se 0.37442 0.74884 0.75000 1.00000
  Br1 Br 0.37445 0.74890 0.25000 1.00000
  Br2 Br 0.62555 0.25110 0.75000 1.00000
Get direct link