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YbH2ClO2

Alexandria ALEX

Alex-ID: agm005279339 · Space group: P2_1/m (#11)

Basic Information

Formula
YbH2ClO2
Alex-ID
agm005279339
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.63
ų
Cell a
3.6040
Å
Cell b
6.3286
Å
Cell c
6.7036
Å
α angle
76.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbH2ClO2
Yb
2.00 · 16.7%
H
4.00 · 33.3%
Cl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-2.1076
eV/atom
Corrected total energy
-63.6431
eV
Raw total energy
-60.8340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
24.4651
Total magnetisation
2.0604
μB

Additional Information

Prototype ID

ABC2D2_61_spg11

Decomposition

Yb(ClO4)3 YbHClO Yb2O3 H2O

Computed at

2023-04-21 15:22:29.761254

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: agm005279339).

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 agm005279339
data_agm005279339
_cell_length_a     3.60400
_cell_length_b     6.32861
_cell_length_c     6.70356
_cell_angle_alpha  76.43484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.63195
_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 0.25000 0.27663 0.90043 1.00000
  Yb2 Yb 0.75000 0.72337 0.09957 1.00000
  H1 H 0.25000 0.87553 0.76081 1.00000
  H2 H 0.75000 0.61840 0.69088 1.00000
  H3 H 0.25000 0.38160 0.30912 1.00000
  H4 H 0.75000 0.12447 0.23919 1.00000
  Cl1 Cl 0.75000 0.22318 0.57657 1.00000
  Cl2 Cl 0.25000 0.77682 0.42343 1.00000
  O1 O 0.25000 0.89340 0.90218 1.00000
  O2 O 0.75000 0.53835 0.83504 1.00000
  O3 O 0.25000 0.46165 0.16496 1.00000
  O4 O 0.75000 0.10660 0.09782 1.00000
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