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BaSr3Se4

Alexandria ALEX

Alex-ID: agm006014653 · Space group: Cmmm (#65)

Basic Information

Formula
BaSr3Se4
Alex-ID
agm006014653
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
262.26
ų
Cell a
4.5245
Å
Cell b
7.8404
Å
Cell c
7.8404
Å
α angle
70.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Se4
Sr
3.00 · 37.5%
Ba
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.0473
eV/atom
Corrected total energy
-37.3324
eV
Raw total energy
-37.3324
eV

Electronic Structure

Indirect band gap
2.1064
eV
Direct band gap
2.1064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

SrSe BaSe

Computed at

2023-10-20 03:09:26

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: agm006014653).

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 agm006014653
data_agm006014653
_cell_length_a     4.52447
_cell_length_b     7.84041
_cell_length_c     7.84041
_cell_angle_alpha  70.54951
_cell_angle_beta   89.99673
_cell_angle_gamma  89.99673
_cell_volume       262.25525
_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 0.49996 0.00013 0.49996 1.00000
  Sr2 Sr 0.99995 0.00011 0.99998 1.00000
  Sr3 Sr 0.99996 0.50010 0.49998 1.00000
  Ba1 Ba 0.49996 0.50013 0.99996 1.00000
  Se1 Se 0.99996 0.75974 0.74035 1.00000
  Se2 Se 0.49998 0.75480 0.25467 1.00000
  Se3 Se 0.99996 0.24052 0.25957 1.00000
  Se4 Se 0.49992 0.24541 0.74529 1.00000
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