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Y3(ClO3)2

Alexandria ALEX

Alex-ID: agm005285895 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3(ClO3)2
Alex-ID
agm005285895
Elements
3
Sites
22
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
397.44
ų
Cell a
3.9595
Å
Cell b
7.8725
Å
Cell c
12.7502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ClO3)2
Y
6.00 · 27.3%
Cl
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.5126
eV/atom
Formation energy
-2.4270
eV/atom
Corrected total energy
-156.6860
eV
Raw total energy
-148.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
5.2348
Total magnetisation
10.0369
μB

Additional Information

Prototype ID

A2B3C6_502_spg59

Decomposition

Y(ClO3)3 YClO YO2

Computed at

2023-05-09 06:01:45.733153

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: agm005285895).

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 agm005285895
data_agm005285895
_cell_length_a     3.95953
_cell_length_b     7.87253
_cell_length_c     12.75021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.44325
_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
  Y1 Y 0.50000 0.86973 0.34053 1.00000
  Y2 Y 0.50000 0.86973 0.65947 1.00000
  Y3 Y 0.00000 0.13027 0.15947 1.00000
  Y4 Y 0.00000 0.13027 0.84053 1.00000
  Y5 Y 0.00000 0.57616 0.50000 1.00000
  Y6 Y 0.50000 0.42384 0.00000 1.00000
  Cl1 Cl 0.50000 0.37603 0.38555 1.00000
  Cl2 Cl 0.50000 0.37603 0.61445 1.00000
  Cl3 Cl 0.00000 0.62397 0.11445 1.00000
  Cl4 Cl 0.00000 0.62397 0.88555 1.00000
  O1 O 0.50000 0.00426 0.50000 1.00000
  O2 O 0.00000 0.99574 0.00000 1.00000
  O3 O 0.00000 0.01405 0.32997 1.00000
  O4 O 0.00000 0.01405 0.67003 1.00000
  O5 O 0.50000 0.98595 0.17003 1.00000
  O6 O 0.50000 0.98595 0.82997 1.00000
  O7 O 0.00000 0.71642 0.34044 1.00000
  O8 O 0.00000 0.71642 0.65956 1.00000
  O9 O 0.50000 0.28358 0.15956 1.00000
  O10 O 0.50000 0.28358 0.84044 1.00000
  O11 O 0.50000 0.72315 0.50000 1.00000
  O12 O 0.00000 0.27685 0.00000 1.00000
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