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SmBO3

Alexandria ALEX

Alex-ID: agm005269749 · Space group: P-1 (#2)

Basic Information

Formula
SmBO3
Alex-ID
agm005269749
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.44
ų
Cell a
6.3158
Å
Cell b
6.5237
Å
Cell c
6.5319
Å
α angle
93.10
°
β angle
106.21
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBO3
Sm
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-3.4893
eV/atom
Corrected total energy
-174.8892
eV
Raw total energy
-166.4617
eV

Electronic Structure

Indirect band gap
5.1788
eV
Direct band gap
5.2409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

SmBO3

Computed at

2023-05-08 00:13:51.410033

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: agm005269749).

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 agm005269749
data_agm005269749
_cell_length_a     6.31583
_cell_length_b     6.52368
_cell_length_c     6.53187
_cell_angle_alpha  93.09604
_cell_angle_beta   106.21047
_cell_angle_gamma  106.98982
_cell_volume       244.44176
_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
  Sm1 Sm 0.55771 0.18700 0.27787 1.00000
  Sm2 Sm 0.44229 0.81300 0.72213 1.00000
  Sm3 Sm 0.04659 0.26577 0.83264 1.00000
  Sm4 Sm 0.95341 0.73423 0.16736 1.00000
  B1 B 0.98273 0.75988 0.71976 1.00000
  B2 B 0.01727 0.24012 0.28024 1.00000
  B3 B 0.47954 0.27379 0.76553 1.00000
  B4 B 0.52046 0.72621 0.23447 1.00000
  O1 O 0.42555 0.46073 0.75022 1.00000
  O2 O 0.57445 0.53927 0.24978 1.00000
  O3 O 0.91051 0.35535 0.13140 1.00000
  O4 O 0.08949 0.64465 0.86860 1.00000
  O5 O 0.04492 0.77628 0.53553 1.00000
  O6 O 0.95508 0.22372 0.46447 1.00000
  O7 O 0.84893 0.86877 0.78534 1.00000
  O8 O 0.15107 0.13123 0.21466 1.00000
  O9 O 0.38408 0.79676 0.33788 1.00000
  O10 O 0.61592 0.20324 0.66212 1.00000
  O11 O 0.37233 0.12824 0.88626 1.00000
  O12 O 0.62767 0.87176 0.11374 1.00000
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