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SrLa(BO3)2

Alexandria ALEX

Alex-ID: agm004944648 · Space group: C2/c (#15)

Basic Information

Formula
SrLa(BO3)2
Alex-ID
agm004944648
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.38
ų
Cell a
6.6301
Å
Cell b
6.6301
Å
Cell c
7.0138
Å
α angle
102.82
°
β angle
102.82
°
γ angle
98.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa(BO3)2
Sr
2.00 · 10.0%
La
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-3.1561
eV/atom
Corrected total energy
-162.5646
eV
Raw total energy
-154.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.0889
Total magnetisation
2.0603
μB

Additional Information

Prototype ID

ABC2D6_487_spg15

Decomposition

Sr2B2O5 LaBO3 Sr(BO2)2 SrO10

Computed at

2022-07-17 22:09:27.417044

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: agm004944648).

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 agm004944648
data_agm004944648
_cell_length_a     6.63009
_cell_length_b     6.63009
_cell_length_c     7.01380
_cell_angle_alpha  102.82342
_cell_angle_beta   102.82342
_cell_angle_gamma  98.83323
_cell_volume       286.37824
_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 0.17089 0.82911 0.25000 1.00000
  Sr2 Sr 0.82911 0.17089 0.75000 1.00000
  La1 La 0.61536 0.38464 0.25000 1.00000
  La2 La 0.38464 0.61536 0.75000 1.00000
  B1 B 0.34276 0.14642 0.73409 1.00000
  B2 B 0.85358 0.65724 0.76591 1.00000
  B3 B 0.65724 0.85358 0.26591 1.00000
  B4 B 0.14642 0.34276 0.23409 1.00000
  O1 O 0.94227 0.35299 0.14863 1.00000
  O2 O 0.64701 0.05773 0.35137 1.00000
  O3 O 0.05773 0.64701 0.85137 1.00000
  O4 O 0.35299 0.94227 0.64863 1.00000
  O5 O 0.23183 0.17425 0.16324 1.00000
  O6 O 0.82575 0.76817 0.33676 1.00000
  O7 O 0.76817 0.82575 0.83676 1.00000
  O8 O 0.17425 0.23183 0.66324 1.00000
  O9 O 0.28282 0.51384 0.38187 1.00000
  O10 O 0.48616 0.71718 0.11813 1.00000
  O11 O 0.71718 0.48616 0.61813 1.00000
  O12 O 0.51384 0.28282 0.88187 1.00000
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