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La3Ce(BO3)4

Alexandria ALEX

Alex-ID: agm010970558 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
La3Ce(BO3)4
Alex-ID
agm010970558
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
260.86
ų
Cell a
6.6124
Å
Cell b
6.6124
Å
Cell c
6.4638
Å
α angle
77.89
°
β angle
77.89
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(BO3)4
La
3.00 · 15.0%
Ce
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-3.4853
eV/atom
Corrected total energy
-176.6309
eV
Raw total energy
-168.2034
eV

Electronic Structure

Indirect band gap
0.2415
eV
Direct band gap
0.2480
eV
DOS at Fermi level
3.6130
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

AB3C4D12_123_spg1

Decomposition

LaBO3 CeBO3

Computed at

2024-11-09 12:24:45.566727

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: agm010970558).

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 agm010970558
data_agm010970558
_cell_length_a     6.61243
_cell_length_b     6.61243
_cell_length_c     6.46380
_cell_angle_alpha  77.89402
_cell_angle_beta   77.89402
_cell_angle_gamma  101.83982
_cell_volume       260.85670
_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 0.95732 0.45214 0.47414 1.00000
  La2 La 0.04522 0.04522 0.02031 1.00000
  La3 La 0.45214 0.95732 0.47414 1.00000
  Ce1 Ce 0.54255 0.54255 0.03395 1.00000
  B1 B 0.99563 0.99563 0.49810 1.00000
  B2 B 0.00484 0.50022 0.99539 1.00000
  B3 B 0.50022 0.00484 0.99539 1.00000
  B4 B 0.49933 0.49933 0.51102 1.00000
  O1 O 0.07462 0.84186 0.41634 1.00000
  O2 O 0.84186 0.07462 0.41634 1.00000
  O3 O 0.09607 0.09607 0.63027 1.00000
  O4 O 0.91954 0.65366 0.07036 1.00000
  O5 O 0.15789 0.42660 0.08480 1.00000
  O6 O 0.39465 0.91483 0.86062 1.00000
  O7 O 0.42660 0.15789 0.08480 1.00000
  O8 O 0.58012 0.34833 0.42529 1.00000
  O9 O 0.59209 0.59209 0.65251 1.00000
  O10 O 0.91483 0.39465 0.86062 1.00000
  O11 O 0.65366 0.91954 0.07036 1.00000
  O12 O 0.34833 0.58012 0.42529 1.00000
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