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SrBO2

Alexandria ALEX

Alex-ID: agm002796554 · Space group: I-42d (#122)

Basic Information

Formula
SrBO2
Alex-ID
agm002796554
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
85.83
ų
Cell a
5.1592
Å
Cell b
5.1592
Å
Cell c
4.8690
Å
α angle
58.01
°
β angle
58.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBO2
Sr
2.00 · 25.0%
B
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1944
eV/atom
Formation energy
-1.7996
eV/atom
Corrected total energy
-50.9639
eV
Raw total energy
-48.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.3713
Total magnetisation
1.0626
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

Sr2B2O5 SrB6 Sr3(BO3)2

Computed at

2023-03-24 09:16:30.364305

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: agm002796554).

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 agm002796554
data_agm002796554
_cell_length_a     5.15919
_cell_length_b     5.15919
_cell_length_c     4.86904
_cell_angle_alpha  58.00836
_cell_angle_beta   58.00836
_cell_angle_gamma  90.00000
_cell_volume       85.83349
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.75000 0.50000 1.00000
  O1 O 0.44949 0.12500 0.25000 1.00000
  O2 O 0.30051 0.62500 0.25000 1.00000
  O3 O 0.37500 0.55051 0.75000 1.00000
  O4 O 0.87500 0.69949 0.75000 1.00000
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