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Sr4LaB3O10

Alexandria ALEX

Alex-ID: agm020636588 · Space group: Cm (#8)

Basic Information

Formula
Sr4LaB3O10
Alex-ID
agm020636588
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
269.13
ų
Cell a
9.4340
Å
Cell b
9.4340
Å
Cell c
3.8397
Å
α angle
84.66
°
β angle
84.66
°
γ angle
126.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LaB3O10
Sr
4.00 · 22.2%
La
1.00 · 5.6%
B
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3374
eV/atom
Corrected total energy
-141.3738
eV
Raw total energy
-134.3509
eV

Electronic Structure

Indirect band gap
4.0353
eV
Direct band gap
4.0353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D10_9_spg8

Decomposition

Sr4LaB3O10

Computed at

2024-07-20 07:55:18.849029

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: agm020636588).

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 agm020636588
data_agm020636588
_cell_length_a     9.43401
_cell_length_b     9.43401
_cell_length_c     3.83974
_cell_angle_alpha  84.65592
_cell_angle_beta   84.65592
_cell_angle_gamma  126.39972
_cell_volume       269.13170
_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 0.91400 0.54917 0.66284 1.00000
  Sr2 Sr 0.54917 0.91400 0.66284 1.00000
  Sr3 Sr 0.23475 0.45987 0.33486 1.00000
  Sr4 Sr 0.45987 0.23475 0.33486 1.00000
  La1 La 0.98595 0.98595 0.01122 1.00000
  B1 B 0.84679 0.23337 0.08697 1.00000
  B2 B 0.23337 0.84679 0.08697 1.00000
  B3 B 0.61373 0.61373 0.70913 1.00000
  O1 O 0.75570 0.28504 0.27225 1.00000
  O2 O 0.05146 0.76384 0.08535 1.00000
  O3 O 0.28504 0.75570 0.27225 1.00000
  O4 O 0.36244 0.02008 0.89974 1.00000
  O5 O 0.02008 0.36244 0.89974 1.00000
  O6 O 0.15000 0.15000 0.43330 1.00000
  O7 O 0.60195 0.45862 0.75139 1.00000
  O8 O 0.45862 0.60195 0.75139 1.00000
  O9 O 0.78196 0.78196 0.62515 1.00000
  O10 O 0.76384 0.05146 0.08535 1.00000
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