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GdClO2

Alexandria ALEX

Alex-ID: agm005497652 · Space group: P2_1/m (#11)

Basic Information

Formula
GdClO2
Alex-ID
agm005497652
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
141.40
ų
Cell a
3.6577
Å
Cell b
6.3829
Å
Cell c
6.4465
Å
α angle
69.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdClO2
Gd
2.00 · 25.0%
Cl
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4915
eV/atom
Formation energy
-2.2352
eV/atom
Corrected total energy
-68.3841
eV
Raw total energy
-65.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
0.9077
Total magnetisation
18.0100
μB

Additional Information

Prototype ID

ABC2_2992_spg11

Decomposition

Gd(ClO4)3 GdClO Gd2O3

Computed at

2023-03-19 02:54:03.038055

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: agm005497652).

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 agm005497652
data_agm005497652
_cell_length_a     3.65774
_cell_length_b     6.38290
_cell_length_c     6.44646
_cell_angle_alpha  69.96513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.39766
_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
  Gd1 Gd 0.75000 0.30831 0.83720 1.00000
  Gd2 Gd 0.25000 0.69169 0.16280 1.00000
  Cl1 Cl 0.25000 0.26113 0.52238 1.00000
  Cl2 Cl 0.75000 0.73887 0.47762 1.00000
  O1 O 0.25000 0.08116 0.05303 1.00000
  O2 O 0.75000 0.91884 0.94697 1.00000
  O3 O 0.25000 0.54770 0.87644 1.00000
  O4 O 0.75000 0.45230 0.12356 1.00000
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