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Ba2SeO2

Alexandria ALEX

Alex-ID: agm002302702 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba2SeO2
Alex-ID
agm002302702
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
277.59
ų
Cell a
4.3910
Å
Cell b
4.3910
Å
Cell c
16.6240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SeO2
O
4.00 · 40.0%
Ba
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4742
eV/atom
Formation energy
-1.9740
eV/atom
Corrected total energy
-54.2447
eV
Raw total energy
-51.4355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
10.5289
Total magnetisation
4.0312
μB

Additional Information

Prototype ID

AB2C2_45_spg194

Decomposition

BaSeO3 BaSe BaO

Computed at

2019-01-09 01:25:02

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: agm002302702).

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 agm002302702
data_agm002302702
_cell_length_a     4.39102
_cell_length_b     4.39102
_cell_length_c     16.62396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       277.58550
_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
  O1 O 0.33333 0.66667 0.43949 1.00000
  O2 O 0.66667 0.33333 0.93949 1.00000
  O3 O 0.66667 0.33333 0.56051 1.00000
  O4 O 0.33333 0.66667 0.06051 1.00000
  Ba1 Ba 0.66667 0.33333 0.40192 1.00000
  Ba2 Ba 0.33333 0.66667 0.90192 1.00000
  Ba3 Ba 0.33333 0.66667 0.59808 1.00000
  Ba4 Ba 0.66667 0.33333 0.09808 1.00000
  Se1 Se 0.00000 0.00000 0.75000 1.00000
  Se2 Se 0.00000 0.00000 0.25000 1.00000
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