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TbY(HO3)2

Alexandria ALEX

Alex-ID: agm007486808 · Space group: P-1 (#2)

Basic Information

Formula
TbY(HO3)2
Alex-ID
agm007486808
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.52
ų
Cell a
4.5238
Å
Cell b
5.8510
Å
Cell c
5.8372
Å
α angle
61.76
°
β angle
67.28
°
γ angle
67.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY(HO3)2
Tb
1.00 · 10.0%
Y
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-2.3600
eV/atom
Corrected total energy
-70.9245
eV
Raw total energy
-66.7108
eV

Electronic Structure

Indirect band gap
2.8485
eV
Direct band gap
2.9286
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

YO2 Tb(HO3)2 TbO2 H2O

Computed at

2024-07-09 15:45:00.215200

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: agm007486808).

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 agm007486808
data_agm007486808
_cell_length_a     4.52382
_cell_length_b     5.85101
_cell_length_c     5.83716
_cell_angle_alpha  61.75963
_cell_angle_beta   67.27966
_cell_angle_gamma  67.22667
_cell_volume       121.51663
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  H1 H 0.48171 0.19072 0.30993 1.00000
  H2 H 0.51829 0.80928 0.69007 1.00000
  O1 O 0.04547 0.55150 0.34911 1.00000
  O2 O 0.69855 0.18848 0.31368 1.00000
  O3 O 0.55443 0.84933 0.04859 1.00000
  O4 O 0.30145 0.81152 0.68632 1.00000
  O5 O 0.44557 0.15067 0.95141 1.00000
  O6 O 0.95453 0.44850 0.65089 1.00000
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