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BaSrSe2

Alexandria ALEX

Alex-ID: agm005672485 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaSrSe2
Alex-ID
agm005672485
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
272.23
ų
Cell a
4.5292
Å
Cell b
4.5292
Å
Cell c
15.3241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrSe2
Ba
2.00 · 25.0%
Sr
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-2.0201
eV/atom
Corrected total energy
-37.3479
eV
Raw total energy
-37.3479
eV

Electronic Structure

Indirect band gap
1.9130
eV
Direct band gap
2.3967
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

SrSe BaSe

Computed at

2023-07-13 11:35:52.935993

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: agm005672485).

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 agm005672485
data_agm005672485
_cell_length_a     4.52917
_cell_length_b     4.52917
_cell_length_c     15.32413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.23465
_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 0.66667 0.33333 0.25000 1.00000
  Ba2 Ba 0.33333 0.66667 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.38314 1.00000
  Se2 Se 0.66667 0.33333 0.88314 1.00000
  Se3 Se 0.66667 0.33333 0.61686 1.00000
  Se4 Se 0.33333 0.66667 0.11686 1.00000
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