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Lu(HO)3

Alexandria ALEX

Alex-ID: agm005237624 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Lu(HO)3
Alex-ID
agm005237624
Elements
3
Sites
28
Space group
R-3 (#148)
Crystal system
trigonal
Volume
273.97
ų
Cell a
7.0744
Å
Cell b
7.0744
Å
Cell c
7.0744
Å
α angle
109.33
°
β angle
109.33
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu(HO)3
Lu
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.3685
eV/atom
Corrected total energy
-182.7765
eV
Raw total energy
-174.3490
eV

Electronic Structure

Indirect band gap
4.9799
eV
Direct band gap
5.1026
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_92_spg148

Decomposition

Lu(HO)3

Computed at

2023-05-11 07:08:24.106453

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: agm005237624).

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 agm005237624
data_agm005237624
_cell_length_a     7.07444
_cell_length_b     7.07444
_cell_length_c     7.07444
_cell_angle_alpha  109.32984
_cell_angle_beta   109.32984
_cell_angle_gamma  109.32984
_cell_volume       273.97223
_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
  Lu1 Lu 0.50000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.50000 0.50000 1.00000
  Lu3 Lu 0.00000 0.50000 0.00000 1.00000
  Lu4 Lu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.37955 0.54838 0.82772 1.00000
  H2 H 0.62045 0.45162 0.17228 1.00000
  H3 H 0.72837 0.68714 0.04352 1.00000
  H4 H 0.27163 0.31286 0.95648 1.00000
  H5 H 0.31286 0.95648 0.27163 1.00000
  H6 H 0.68714 0.04352 0.72837 1.00000
  H7 H 0.45162 0.17228 0.62045 1.00000
  H8 H 0.54838 0.82772 0.37955 1.00000
  H9 H 0.17228 0.62045 0.45162 1.00000
  H10 H 0.82772 0.37955 0.54838 1.00000
  H11 H 0.95648 0.27163 0.31286 1.00000
  H12 H 0.04352 0.72837 0.68714 1.00000
  O1 O 0.50253 0.67120 0.83022 1.00000
  O2 O 0.49747 0.32880 0.16978 1.00000
  O3 O 0.84911 0.68334 0.16360 1.00000
  O4 O 0.15089 0.31666 0.83640 1.00000
  O5 O 0.31666 0.83640 0.15089 1.00000
  O6 O 0.68334 0.16360 0.84911 1.00000
  O7 O 0.32880 0.16978 0.49747 1.00000
  O8 O 0.67120 0.83022 0.50253 1.00000
  O9 O 0.16978 0.49747 0.32880 1.00000
  O10 O 0.83022 0.50253 0.67120 1.00000
  O11 O 0.83640 0.15089 0.31666 1.00000
  O12 O 0.16360 0.84911 0.68334 1.00000
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