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YbHO2

Alexandria ALEX

Alex-ID: agm005268670 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
YbHO2
Alex-ID
agm005268670
Elements
3
Sites
16
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
170.64
ų
Cell a
5.5723
Å
Cell b
5.5723
Å
Cell c
5.4957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbHO2
Yb
4.00 · 25.0%
H
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.5043
eV/atom
Corrected total energy
-98.7972
eV
Raw total energy
-93.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.6519
Total magnetisation
4.1115
μB

Additional Information

Prototype ID

ABC2_7098_spg113

Decomposition

Yb2O3 H2O

Computed at

2023-05-07 03:39:04.682277

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: agm005268670).

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 agm005268670
data_agm005268670
_cell_length_a     5.57226
_cell_length_b     5.57226
_cell_length_c     5.49568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.64131
_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 0.28461 0.78461 0.70561 1.00000
  Yb2 Yb 0.21539 0.28461 0.29439 1.00000
  Yb3 Yb 0.71539 0.21539 0.70561 1.00000
  Yb4 Yb 0.78461 0.71539 0.29439 1.00000
  H1 H 0.28557 0.78557 0.19489 1.00000
  H2 H 0.21443 0.28557 0.80511 1.00000
  H3 H 0.71443 0.21443 0.19489 1.00000
  H4 H 0.78557 0.71443 0.80511 1.00000
  O1 O 0.00000 0.50000 0.59060 1.00000
  O2 O 0.50000 0.00000 0.40940 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.17799 0.67799 0.10388 1.00000
  O6 O 0.32201 0.17799 0.89612 1.00000
  O7 O 0.82201 0.32201 0.10388 1.00000
  O8 O 0.67799 0.82201 0.89612 1.00000
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