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Ba2Zr(SeO)2

Alexandria ALEX

Alex-ID: agm004540293 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Zr(SeO)2
Alex-ID
agm004540293
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.12
ų
Cell a
4.4279
Å
Cell b
4.4279
Å
Cell c
8.8415
Å
α angle
104.50
°
β angle
104.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zr(SeO)2
Ba
2.00 · 28.6%
Zr
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-2.6568
eV/atom
Corrected total energy
-47.8888
eV
Raw total energy
-46.4842
eV

Electronic Structure

Indirect band gap
1.5599
eV
Direct band gap
1.5599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

BaSe ZrO2

Computed at

2022-06-22 23:37:54.005604

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: agm004540293).

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 agm004540293
data_agm004540293
_cell_length_a     4.42792
_cell_length_b     4.42792
_cell_length_c     8.84150
_cell_angle_alpha  104.50152
_cell_angle_beta   104.50152
_cell_angle_gamma  90.00000
_cell_volume       162.11742
_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 0.37343 0.37343 0.74686 1.00000
  Ba2 Ba 0.62657 0.62657 0.25314 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16602 0.16602 0.33203 1.00000
  Se2 Se 0.83398 0.83398 0.66797 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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