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RbCe(BO3)2

Alexandria ALEX

Alex-ID: agm004944591 · Space group: C2/c (#15)

Basic Information

Formula
RbCe(BO3)2
Alex-ID
agm004944591
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.93
ų
Cell a
6.8165
Å
Cell b
6.8165
Å
Cell c
7.5941
Å
α angle
103.59
°
β angle
103.59
°
γ angle
95.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe(BO3)2
Rb
2.00 · 10.0%
Ce
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-2.8726
eV/atom
Corrected total energy
-157.4638
eV
Raw total energy
-149.0363
eV

Electronic Structure

Indirect band gap
0.0191
eV
Direct band gap
0.0248
eV
DOS at Fermi level
6.2468
Total magnetisation
2.0537
μB

Additional Information

Prototype ID

ABC2D6_487_spg15

Decomposition

Rb2B4O7 Rb5B19O31 RbO4 CeO2

Computed at

2022-07-17 23:17:30.692948

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: agm004944591).

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 agm004944591
data_agm004944591
_cell_length_a     6.81650
_cell_length_b     6.81650
_cell_length_c     7.59411
_cell_angle_alpha  103.59469
_cell_angle_beta   103.59469
_cell_angle_gamma  95.63987
_cell_volume       328.93171
_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
  Rb1 Rb 0.12053 0.87947 0.25000 1.00000
  Rb2 Rb 0.87947 0.12053 0.75000 1.00000
  Ce1 Ce 0.68719 0.31281 0.25000 1.00000
  Ce2 Ce 0.31281 0.68719 0.75000 1.00000
  B1 B 0.37946 0.19443 0.79702 1.00000
  B2 B 0.80557 0.62054 0.70298 1.00000
  B3 B 0.62054 0.80557 0.20298 1.00000
  B4 B 0.19443 0.37946 0.29702 1.00000
  O1 O 0.00029 0.28699 0.19204 1.00000
  O2 O 0.71301 0.99971 0.30796 1.00000
  O3 O 0.99971 0.71301 0.80796 1.00000
  O4 O 0.28699 0.00029 0.69204 1.00000
  O5 O 0.36074 0.29153 0.26730 1.00000
  O6 O 0.70847 0.63926 0.23270 1.00000
  O7 O 0.63926 0.70847 0.73270 1.00000
  O8 O 0.29153 0.36074 0.76730 1.00000
  O9 O 0.22312 0.55953 0.43561 1.00000
  O10 O 0.44047 0.77688 0.06439 1.00000
  O11 O 0.77688 0.44047 0.56439 1.00000
  O12 O 0.55953 0.22312 0.93561 1.00000
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