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Lu2H5

Alexandria ALEX

Alex-ID: agm078791995 · Space group: Ibam (#72)

Basic Information

Formula
Lu2H5
Alex-ID
agm078791995
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
124.92
ų
Cell a
6.2033
Å
Cell b
6.2033
Å
Cell c
6.2033
Å
α angle
135.46
°
β angle
130.56
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2H5
Lu
4.00 · 28.6%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.6943
eV/atom
Corrected total energy
-60.2022
eV
Raw total energy
-60.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

LuH3 LuH2

Computed at

2025-05-27 00:01:27

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: agm078791995).

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 agm078791995
data_agm078791995
_cell_length_a     6.20329
_cell_length_b     6.20329
_cell_length_c     6.20329
_cell_angle_alpha  135.46064
_cell_angle_beta   130.56195
_cell_angle_gamma  68.71307
_cell_volume       124.91604
_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 0.35209 0.11908 0.23302 1.00000
  Lu2 Lu 0.64791 0.88092 0.76698 1.00000
  Lu3 Lu 0.11394 0.38092 0.73302 1.00000
  Lu4 Lu 0.88606 0.61908 0.26698 1.00000
  H1 H 0.25687 0.50687 0.25000 1.00000
  H2 H 0.74313 0.49313 0.75000 1.00000
  H3 H 0.74313 0.99313 0.25000 1.00000
  H4 H 0.25687 0.00687 0.75000 1.00000
  H5 H 0.25243 0.58548 0.66695 1.00000
  H6 H 0.74757 0.41452 0.33305 1.00000
  H7 H 0.08148 0.91452 0.16695 1.00000
  H8 H 0.91852 0.08548 0.83305 1.00000
  H9 H 0.50000 0.75000 0.25000 1.00000
  H10 H 0.50000 0.25000 0.75000 1.00000
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