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Lu2Ni8As4H3

Alexandria ALEX

Alex-ID: agm073030741 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Lu2Ni8As4H3
Alex-ID
agm073030741
Elements
4
Sites
17
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
206.03
ų
Cell a
7.3976
Å
Cell b
7.3976
Å
Cell c
3.7649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Ni8As4H3
Lu
2.00 · 11.8%
Ni
8.00 · 47.1%
As
4.00 · 23.5%
H
3.00 · 17.6%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.5114
eV/atom
Corrected total energy
-92.3250
eV
Raw total energy
-92.3250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D8_14_spg81

Decomposition

Lu2Ni12As7 LuNiH4 NiH Lu(Ni2As)2

Computed at

2024-10-28 23:08:05

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: agm073030741).

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 agm073030741
data_agm073030741
_cell_length_a     7.39763
_cell_length_b     7.39763
_cell_length_c     3.76487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.03186
_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 0.75094 1.00000
  Lu2 Lu 0.00000 0.50000 0.24906 1.00000
  Ni1 Ni 0.17376 0.08249 0.25078 1.00000
  Ni2 Ni 0.91751 0.17376 0.74922 1.00000
  Ni3 Ni 0.82624 0.91751 0.25078 1.00000
  Ni4 Ni 0.08249 0.82624 0.74922 1.00000
  Ni5 Ni 0.41386 0.33324 0.24580 1.00000
  Ni6 Ni 0.66676 0.41386 0.75420 1.00000
  Ni7 Ni 0.58614 0.66676 0.24580 1.00000
  Ni8 Ni 0.33324 0.58614 0.75420 1.00000
  As1 As 0.71297 0.21907 0.24940 1.00000
  As2 As 0.78093 0.71297 0.75060 1.00000
  As3 As 0.28703 0.78093 0.24940 1.00000
  As4 As 0.21907 0.28703 0.75060 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
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