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SrBO3

Alexandria ALEX

Alex-ID: agm005229054 · Space group: Pnma (#62)

Basic Information

Formula
SrBO3
Alex-ID
agm005229054
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
279.55
ų
Cell a
5.8385
Å
Cell b
6.8710
Å
Cell c
6.9686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBO3
Sr
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-2.8285
eV/atom
Corrected total energy
-149.5353
eV
Raw total energy
-141.1079
eV

Electronic Structure

Indirect band gap
0.4128
eV
Direct band gap
0.4128
eV
DOS at Fermi level
-0.5253
Total magnetisation
4.0692
μB

Additional Information

Prototype ID

ABC3_6074_spg62

Decomposition

SrO10 Sr2B2O5 Sr(BO2)2

Computed at

2023-05-08 00:22:09.551393

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: agm005229054).

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 agm005229054
data_agm005229054
_cell_length_a     5.83848
_cell_length_b     6.87105
_cell_length_c     6.96858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.55459
_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 0.25000 0.14673 0.32233 1.00000
  Sr2 Sr 0.25000 0.35327 0.82233 1.00000
  Sr3 Sr 0.75000 0.85327 0.67767 1.00000
  Sr4 Sr 0.75000 0.64673 0.17767 1.00000
  B1 B 0.25000 0.71057 0.42293 1.00000
  B2 B 0.25000 0.78943 0.92293 1.00000
  B3 B 0.75000 0.28943 0.57707 1.00000
  B4 B 0.75000 0.21057 0.07707 1.00000
  O1 O 0.45542 0.80448 0.40155 1.00000
  O2 O 0.04458 0.69552 0.90155 1.00000
  O3 O 0.95542 0.19552 0.59845 1.00000
  O4 O 0.54458 0.30448 0.09845 1.00000
  O5 O 0.54458 0.19552 0.59845 1.00000
  O6 O 0.95542 0.30448 0.09845 1.00000
  O7 O 0.04458 0.80448 0.40155 1.00000
  O8 O 0.45542 0.69552 0.90155 1.00000
  O9 O 0.25000 0.51438 0.46429 1.00000
  O10 O 0.25000 0.98562 0.96429 1.00000
  O11 O 0.75000 0.48562 0.53571 1.00000
  O12 O 0.75000 0.01438 0.03571 1.00000
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