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Ba4CeB3O10

Alexandria ALEX

Alex-ID: agm020652412 · Space group: Cm (#8)

Basic Information

Formula
Ba4CeB3O10
Alex-ID
agm020652412
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
306.98
ų
Cell a
9.8771
Å
Cell b
9.8771
Å
Cell c
3.9954
Å
α angle
84.64
°
β angle
95.36
°
γ angle
53.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CeB3O10
Ba
4.00 · 22.2%
Ce
1.00 · 5.6%
B
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.2117
eV/atom
Corrected total energy
-141.0500
eV
Raw total energy
-134.0271
eV

Electronic Structure

Indirect band gap
0.2211
eV
Direct band gap
0.2214
eV
DOS at Fermi level
3.0576
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

AB3C4D10_9_spg8

Decomposition

Ba3Ce(BO3)3 Ba3(BO3)2 CeB4 Ce7O12

Computed at

2024-12-08 03:46:00

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: agm020652412).

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 agm020652412
data_agm020652412
_cell_length_a     9.87711
_cell_length_b     9.87711
_cell_length_c     3.99543
_cell_angle_alpha  84.64342
_cell_angle_beta   95.35658
_cell_angle_gamma  53.61095
_cell_volume       306.98202
_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
  Ba1 Ba 0.56109 0.07816 0.33932 1.00000
  Ba2 Ba 0.92184 0.43891 0.33932 1.00000
  Ba3 Ba 0.45327 0.76791 0.66158 1.00000
  Ba4 Ba 0.23209 0.54673 0.66158 1.00000
  Ce1 Ce 0.97459 0.02541 0.97908 1.00000
  B1 B 0.23373 0.14839 0.92042 1.00000
  B2 B 0.85161 0.76627 0.92042 1.00000
  B3 B 0.61718 0.38282 0.28609 1.00000
  O1 O 0.26836 0.25011 0.74702 1.00000
  O2 O 0.78883 0.93695 0.92307 1.00000
  O3 O 0.74989 0.73164 0.74702 1.00000
  O4 O 0.01565 0.63355 0.09415 1.00000
  O5 O 0.36645 0.98435 0.09415 1.00000
  O6 O 0.12345 0.87655 0.54622 1.00000
  O7 O 0.46829 0.39528 0.25289 1.00000
  O8 O 0.60472 0.53171 0.25289 1.00000
  O9 O 0.77882 0.22118 0.35147 1.00000
  O10 O 0.06305 0.21117 0.92307 1.00000
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