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CeB4H2ClO8

Alexandria ALEX

Alex-ID: agm005253378 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
CeB4H2ClO8
Alex-ID
agm005253378
Elements
5
Sites
32
Space group
Cc (#9)
Crystal system
monoclinic
Volume
352.59
ų
Cell a
6.5474
Å
Cell b
6.5474
Å
Cell c
9.8194
Å
α angle
97.52
°
β angle
97.52
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeB4H2ClO8
Ce
2.00 · 6.3%
B
8.00 · 25.0%
H
4.00 · 12.5%
Cl
2.00 · 6.3%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6933
eV/atom
Corrected total energy
-246.2704
eV
Raw total energy
-235.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
16.2805
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4E8_39_spg9

Decomposition

CeB4H2ClO8

Computed at

2024-10-19 09:41:04

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: agm005253378).

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 agm005253378
data_agm005253378
_cell_length_a     6.54738
_cell_length_b     6.54738
_cell_length_c     9.81938
_cell_angle_alpha  97.52154
_cell_angle_beta   97.52154
_cell_angle_gamma  119.80682
_cell_volume       352.58822
_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
  Ce1 Ce 0.68392 0.26994 0.06541 1.00000
  Ce2 Ce 0.26994 0.68392 0.56541 1.00000
  B1 B 0.60817 0.71673 0.14595 1.00000
  B2 B 0.71673 0.60817 0.64595 1.00000
  B3 B 0.22841 0.41772 0.19647 1.00000
  B4 B 0.41772 0.22841 0.69647 1.00000
  B5 B 0.03898 0.97203 0.12892 1.00000
  B6 B 0.97203 0.03898 0.62892 1.00000
  B7 B 0.31971 0.83163 0.21796 1.00000
  B8 B 0.83163 0.31971 0.71796 1.00000
  H1 H 0.42564 0.40940 0.37293 1.00000
  H2 H 0.40940 0.42564 0.87293 1.00000
  H3 H 0.49051 0.07201 0.40807 1.00000
  H4 H 0.07201 0.49051 0.90807 1.00000
  Cl1 Cl 0.43367 0.78916 0.87124 1.00000
  Cl2 Cl 0.78916 0.43367 0.37124 1.00000
  O1 O 0.44569 0.47657 0.13704 1.00000
  O2 O 0.47657 0.44569 0.63704 1.00000
  O3 O 0.56334 0.89538 0.18577 1.00000
  O4 O 0.89538 0.56334 0.68577 1.00000
  O5 O 0.25641 0.98527 0.14617 1.00000
  O6 O 0.98527 0.25641 0.64617 1.00000
  O7 O 0.14252 0.57649 0.16713 1.00000
  O8 O 0.57649 0.14252 0.66713 1.00000
  O9 O 0.82481 0.75210 0.11482 1.00000
  O10 O 0.75210 0.82481 0.61482 1.00000
  O11 O 0.02427 0.17232 0.12480 1.00000
  O12 O 0.17232 0.02427 0.62480 1.00000
  O13 O 0.35562 0.90373 0.37276 1.00000
  O14 O 0.90373 0.35562 0.87276 1.00000
  O15 O 0.29402 0.44008 0.35120 1.00000
  O16 O 0.44008 0.29402 0.85120 1.00000
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