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LaSm3(BO3)4

Alexandria ALEX

Alex-ID: agm011679077 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaSm3(BO3)4
Alex-ID
agm011679077
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.20
ų
Cell a
5.1189
Å
Cell b
6.5658
Å
Cell c
8.3290
Å
α angle
108.02
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3(BO3)4
La
1.00 · 5.0%
Sm
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-3.4700
eV/atom
Corrected total energy
-174.7061
eV
Raw total energy
-166.2786
eV

Electronic Structure

Indirect band gap
4.6977
eV
Direct band gap
4.7380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

SmBO3 LaBO3

Computed at

2024-04-21 08:22:23.581753

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: agm011679077).

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 agm011679077
data_agm011679077
_cell_length_a     5.11887
_cell_length_b     6.56578
_cell_length_c     8.32905
_cell_angle_alpha  108.02196
_cell_angle_beta   90.02156
_cell_angle_gamma  90.00771
_cell_volume       266.19998
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50019 0.00109 0.74579 1.00000
  B2 B 0.99967 0.50332 0.25196 1.00000
  B3 B 0.49981 0.99891 0.25421 1.00000
  B4 B 0.00033 0.49668 0.74804 1.00000
  O1 O 0.77102 0.00017 0.74290 1.00000
  O2 O 0.27152 0.49800 0.25014 1.00000
  O3 O 0.86578 0.63707 0.38947 1.00000
  O4 O 0.37051 0.14029 0.88250 1.00000
  O5 O 0.35981 0.86205 0.61429 1.00000
  O6 O 0.86095 0.37274 0.11528 1.00000
  O7 O 0.22898 0.99983 0.25710 1.00000
  O8 O 0.72848 0.50200 0.74986 1.00000
  O9 O 0.13422 0.36293 0.61053 1.00000
  O10 O 0.62949 0.85971 0.11750 1.00000
  O11 O 0.64019 0.13795 0.38571 1.00000
  O12 O 0.13905 0.62726 0.88472 1.00000
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