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Ba2SrSe6

Alexandria ALEX

Alex-ID: agm097101715 · Space group: C2/m (#12)

Basic Information

Formula
Ba2SrSe6
Alex-ID
agm097101715
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.65
ų
Cell a
5.8834
Å
Cell b
5.8891
Å
Cell c
8.4250
Å
α angle
89.12
°
β angle
89.67
°
γ angle
87.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrSe6
Ba
2.00 · 22.2%
Sr
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-1.2265
eV/atom
Corrected total energy
-37.5173
eV
Raw total energy
-37.5173
eV

Electronic Structure

Indirect band gap
0.9022
eV
Direct band gap
1.2265
eV
DOS at Fermi level
-0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

BaSe2 SrSe Se

Computed at

2025-04-07 06:01:01

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: agm097101715).

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 agm097101715
data_agm097101715
_cell_length_a     5.88340
_cell_length_b     5.88905
_cell_length_c     8.42496
_cell_angle_alpha  89.12301
_cell_angle_beta   89.67010
_cell_angle_gamma  87.79728
_cell_volume       291.65092
_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
  Ba1 Ba 0.03089 0.53447 0.76060 1.00000
  Ba2 Ba 0.96911 0.46553 0.23940 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.58991 0.08835 0.60926 1.00000
  Se2 Se 0.41009 0.91165 0.39074 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
  Se6 Se 0.50000 0.50000 0.50000 1.00000
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