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CsCe(BO3)2

Alexandria ALEX

Alex-ID: agm004944641 · Space group: C2/c (#15)

Basic Information

Formula
CsCe(BO3)2
Alex-ID
agm004944641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.41
ų
Cell a
6.8807
Å
Cell b
6.8807
Å
Cell c
8.1059
Å
α angle
104.18
°
β angle
104.18
°
γ angle
94.89
°

Composition

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

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-2.8738
eV/atom
Corrected total energy
-157.2657
eV
Raw total energy
-148.8382
eV

Electronic Structure

Indirect band gap
0.1376
eV
Direct band gap
0.1376
eV
DOS at Fermi level
4.4657
Total magnetisation
2.0641
μB

Additional Information

Prototype ID

ABC2D6_487_spg15

Decomposition

CsB3O5 CsBO2 CeO2 CsO12

Computed at

2022-07-17 23:36:57.047584

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: agm004944641).

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 agm004944641
data_agm004944641
_cell_length_a     6.88074
_cell_length_b     6.88074
_cell_length_c     8.10588
_cell_angle_alpha  104.17906
_cell_angle_beta   104.17906
_cell_angle_gamma  94.89205
_cell_volume       356.40806
_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
  Cs1 Cs 0.12545 0.87455 0.25000 1.00000
  Cs2 Cs 0.87455 0.12545 0.75000 1.00000
  Ce1 Ce 0.68104 0.31896 0.25000 1.00000
  Ce2 Ce 0.31896 0.68104 0.75000 1.00000
  B1 B 0.38917 0.19649 0.81320 1.00000
  B2 B 0.80351 0.61083 0.68680 1.00000
  B3 B 0.61083 0.80351 0.18680 1.00000
  B4 B 0.19649 0.38917 0.31320 1.00000
  O1 O 0.00091 0.30699 0.21593 1.00000
  O2 O 0.69301 0.99909 0.28407 1.00000
  O3 O 0.99909 0.69301 0.78407 1.00000
  O4 O 0.30699 0.00091 0.71593 1.00000
  O5 O 0.35811 0.30468 0.27144 1.00000
  O6 O 0.69532 0.64189 0.22856 1.00000
  O7 O 0.64189 0.69532 0.72856 1.00000
  O8 O 0.30468 0.35811 0.77144 1.00000
  O9 O 0.23379 0.55857 0.45564 1.00000
  O10 O 0.44143 0.76621 0.04436 1.00000
  O11 O 0.76621 0.44143 0.54436 1.00000
  O12 O 0.55857 0.23379 0.95564 1.00000
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