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LaCu2NiH8

Alexandria ALEX

Alex-ID: agm007565985 · Space group: C2/m (#12)

Basic Information

Formula
LaCu2NiH8
Alex-ID
agm007565985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.99
ų
Cell a
4.6210
Å
Cell b
4.6210
Å
Cell c
6.3611
Å
α angle
62.08
°
β angle
62.08
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu2NiH8
La
1.00 · 8.3%
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.1656
eV/atom
Corrected total energy
-46.9369
eV
Raw total energy
-46.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

LaCuH4 CuH4 La(NiH3)2 Cu

Computed at

2024-10-15 11:05:06.244964

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: agm007565985).

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 agm007565985
data_agm007565985
_cell_length_a     4.62099
_cell_length_b     4.62099
_cell_length_c     6.36106
_cell_angle_alpha  62.07534
_cell_angle_beta   62.07534
_cell_angle_gamma  60.04910
_cell_volume       98.98932
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.68394 0.68394 0.35054 1.00000
  Cu2 Cu 0.31606 0.31606 0.64946 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.10570 0.10570 0.90713 1.00000
  H2 H 0.21403 0.21403 0.47426 1.00000
  H3 H 0.89430 0.89430 0.09287 1.00000
  H4 H 0.78597 0.78597 0.52574 1.00000
  H5 H 0.32196 0.89125 0.25830 1.00000
  H6 H 0.67804 0.10875 0.74170 1.00000
  H7 H 0.89125 0.32196 0.25830 1.00000
  H8 H 0.10875 0.67804 0.74170 1.00000
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