Navigation

HEAS Data Platform · Materials Science Database

YClO2

Alexandria ALEX

Alex-ID: agm005498629 · Space group: P2_1/m (#11)

Basic Information

Formula
YClO2
Alex-ID
agm005498629
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.88
ų
Cell a
3.5966
Å
Cell b
6.3073
Å
Cell c
6.3672
Å
α angle
70.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YClO2
Y
2.00 · 25.0%
Cl
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4892
eV/atom
Formation energy
-2.2718
eV/atom
Corrected total energy
-53.4410
eV
Raw total energy
-50.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
0.8200
Total magnetisation
4.0076
μB

Additional Information

Prototype ID

ABC2_7057_spg11

Decomposition

Y(ClO3)3 YClO YO2

Computed at

2023-03-19 02:50:25.644340

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: agm005498629).

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 agm005498629
data_agm005498629
_cell_length_a     3.59659
_cell_length_b     6.30735
_cell_length_c     6.36723
_cell_angle_alpha  70.17117
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.87646
_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 0.75000 0.30852 0.83978 1.00000
  Y2 Y 0.25000 0.69148 0.16022 1.00000
  Cl1 Cl 0.25000 0.25971 0.52456 1.00000
  Cl2 Cl 0.75000 0.74029 0.47544 1.00000
  O1 O 0.25000 0.07803 0.05921 1.00000
  O2 O 0.75000 0.92197 0.94079 1.00000
  O3 O 0.25000 0.55015 0.87365 1.00000
  O4 O 0.75000 0.44985 0.12635 1.00000
Get direct link