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Eu(ClO2)3

Alexandria ALEX

Alex-ID: agm005231085 · Space group: P2/c (#13)

Basic Information

Formula
Eu(ClO2)3
Alex-ID
agm005231085
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
370.82
ų
Cell a
8.1817
Å
Cell b
6.7821
Å
Cell c
7.3701
Å
α angle
65.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu(ClO2)3
Eu
2.00 · 10.0%
Cl
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-1.1680
eV/atom
Corrected total energy
-110.9306
eV
Raw total energy
-102.5031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.6487
Total magnetisation
15.9677
μB

Additional Information

Prototype ID

AB3C6_1505_spg13

Decomposition

Eu(ClO4)3 Cl2O Eu2Cl5

Computed at

2023-05-08 15:41:51.063333

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: agm005231085).

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 agm005231085
data_agm005231085
_cell_length_a     8.18169
_cell_length_b     6.78207
_cell_length_c     7.37013
_cell_angle_alpha  65.05934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.82236
_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
  Eu1 Eu 0.88264 0.00000 0.75000 1.00000
  Eu2 Eu 0.11736 0.00000 0.25000 1.00000
  Cl1 Cl 0.36768 0.50000 0.25000 1.00000
  Cl2 Cl 0.63232 0.50000 0.75000 1.00000
  Cl3 Cl 0.17999 0.68627 0.82364 1.00000
  Cl4 Cl 0.82001 0.31373 0.17636 1.00000
  Cl5 Cl 0.17999 0.31373 0.67636 1.00000
  Cl6 Cl 0.82001 0.68627 0.32364 1.00000
  O1 O 0.89403 0.12033 0.38686 1.00000
  O2 O 0.10597 0.87967 0.61314 1.00000
  O3 O 0.89403 0.87967 0.11314 1.00000
  O4 O 0.10597 0.12033 0.88686 1.00000
  O5 O 0.53564 0.06504 0.52551 1.00000
  O6 O 0.46436 0.93496 0.47449 1.00000
  O7 O 0.53564 0.93496 0.97449 1.00000
  O8 O 0.46436 0.06504 0.02551 1.00000
  O9 O 0.73590 0.64622 0.82125 1.00000
  O10 O 0.26410 0.35378 0.17875 1.00000
  O11 O 0.73590 0.35378 0.67875 1.00000
  O12 O 0.26410 0.64622 0.32125 1.00000
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