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La3Sm(BO3)4

Alexandria ALEX

Alex-ID: agm011668664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La3Sm(BO3)4
Alex-ID
agm011668664
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.75
ų
Cell a
5.1653
Å
Cell b
6.7075
Å
Cell c
8.4697
Å
α angle
71.18
°
β angle
89.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm(BO3)4
La
3.00 · 15.0%
Sm
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-3.4845
eV/atom
Corrected total energy
-175.4032
eV
Raw total energy
-166.9757
eV

Electronic Structure

Indirect band gap
4.4661
eV
Direct band gap
4.4661
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

SmBO3 LaBO3

Computed at

2024-04-06 16:02:21

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: agm011668664).

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 agm011668664
data_agm011668664
_cell_length_a     5.16529
_cell_length_b     6.70746
_cell_length_c     8.46970
_cell_angle_alpha  71.17826
_cell_angle_beta   89.97202
_cell_angle_gamma  89.99495
_cell_volume       277.74951
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50039 0.00120 0.75426 1.00000
  B2 B 0.99980 0.50307 0.24798 1.00000
  B3 B 0.49961 0.99880 0.24574 1.00000
  B4 B 0.00020 0.49693 0.75202 1.00000
  O1 O 0.23113 0.00062 0.75748 1.00000
  O2 O 0.73114 0.49695 0.24989 1.00000
  O3 O 0.13663 0.36678 0.38041 1.00000
  O4 O 0.64110 0.87052 0.88736 1.00000
  O5 O 0.62985 0.13207 0.61532 1.00000
  O6 O 0.13079 0.64298 0.11475 1.00000
  O7 O 0.76887 0.99938 0.24252 1.00000
  O8 O 0.26886 0.50305 0.75011 1.00000
  O9 O 0.86337 0.63322 0.61959 1.00000
  O10 O 0.35890 0.12948 0.11264 1.00000
  O11 O 0.37015 0.86793 0.38468 1.00000
  O12 O 0.86921 0.35702 0.88525 1.00000
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