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LuNiH2Pb

Alexandria ALEX

Alex-ID: agm073032129 · Space group: P-62m (#189)

Basic Information

Formula
LuNiH2Pb
Alex-ID
agm073032129
Elements
4
Sites
15
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.46
ų
Cell a
7.7177
Å
Cell b
7.7177
Å
Cell c
3.9250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuNiH2Pb
Lu
3.00 · 20.0%
Ni
3.00 · 20.0%
H
6.00 · 40.0%
Pb
3.00 · 20.0%

Energy & Stability

Energy above hull
0.4121
eV/atom
Formation energy
-0.0888
eV/atom
Corrected total energy
-62.8106
eV
Raw total energy
-62.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2439_spg189

Decomposition

LuH3 LuNi3 Pb

Computed at

2024-10-28 21:54:32

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: agm073032129).

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 agm073032129
data_agm073032129
_cell_length_a     7.71771
_cell_length_b     7.71771
_cell_length_c     3.92496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.46138
_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 0.00000 0.38179 0.50000 1.00000
  Lu2 Lu 0.38179 0.00000 0.50000 1.00000
  Lu3 Lu 0.61821 0.61821 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.18918 0.68761 0.50000 1.00000
  H2 H 0.49843 0.81082 0.50000 1.00000
  H3 H 0.31239 0.50157 0.50000 1.00000
  H4 H 0.68761 0.18918 0.50000 1.00000
  H5 H 0.81082 0.49843 0.50000 1.00000
  H6 H 0.50157 0.31239 0.50000 1.00000
  Pb1 Pb 0.00000 0.73191 0.00000 1.00000
  Pb2 Pb 0.73191 0.00000 0.00000 1.00000
  Pb3 Pb 0.26809 0.26809 0.00000 1.00000
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