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YbH2ClO2

Alexandria ALEX

Alex-ID: agm005278399 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YbH2ClO2
Alex-ID
agm005278399
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
296.58
ų
Cell a
3.6076
Å
Cell b
6.3326
Å
Cell c
12.9820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbH2ClO2
Yb
4.00 · 16.7%
H
8.00 · 33.3%
Cl
4.00 · 16.7%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-2.1082
eV/atom
Corrected total energy
-127.2986
eV
Raw total energy
-121.6803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
48.7513
Total magnetisation
4.1212
μB

Additional Information

Prototype ID

ABC2D2_66_spg62

Decomposition

Yb(ClO4)3 YbHClO Yb2O3 H2O

Computed at

2023-05-09 14:48:14.288860

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: agm005278399).

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 agm005278399
data_agm005278399
_cell_length_a     3.60763
_cell_length_b     6.33263
_cell_length_c     12.98202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.58419
_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
  Yb1 Yb 0.75000 0.25177 0.55007 1.00000
  Yb2 Yb 0.75000 0.24823 0.05007 1.00000
  Yb3 Yb 0.25000 0.74823 0.44993 1.00000
  Yb4 Yb 0.25000 0.75177 0.94993 1.00000
  H1 H 0.25000 0.54027 0.65491 1.00000
  H2 H 0.25000 0.95973 0.15491 1.00000
  H3 H 0.75000 0.45973 0.34509 1.00000
  H4 H 0.75000 0.04027 0.84509 1.00000
  H5 H 0.25000 0.18566 0.38006 1.00000
  H6 H 0.25000 0.31434 0.88006 1.00000
  H7 H 0.75000 0.81434 0.61994 1.00000
  H8 H 0.75000 0.68566 0.11994 1.00000
  Cl1 Cl 0.25000 0.12031 0.71274 1.00000
  Cl2 Cl 0.25000 0.37969 0.21274 1.00000
  Cl3 Cl 0.75000 0.87969 0.28726 1.00000
  Cl4 Cl 0.75000 0.62031 0.78726 1.00000
  O1 O 0.25000 0.49709 0.58240 1.00000
  O2 O 0.25000 0.00291 0.08240 1.00000
  O3 O 0.75000 0.50291 0.41760 1.00000
  O4 O 0.75000 0.99709 0.91760 1.00000
  O5 O 0.25000 0.13096 0.45075 1.00000
  O6 O 0.25000 0.36904 0.95075 1.00000
  O7 O 0.75000 0.86904 0.54925 1.00000
  O8 O 0.75000 0.63096 0.04925 1.00000
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