Navigation

HEAS Data Platform · Materials Science Database

LaNiH6

Alexandria ALEX

Alex-ID: agm079407281 · Space group: Cm (#8)

Basic Information

Formula
LaNiH6
Alex-ID
agm079407281
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
74.35
ų
Cell a
4.0860
Å
Cell b
5.0329
Å
Cell c
5.0392
Å
α angle
62.19
°
β angle
59.88
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNiH6
La
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-32.4203
eV
Raw total energy
-32.4203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1381_spg1

Decomposition

LaH3 La(NiH3)2 H2

Computed at

2025-06-26 10:28:50

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: agm079407281).

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 agm079407281
data_agm079407281
_cell_length_a     4.08602
_cell_length_b     5.03289
_cell_length_c     5.03916
_cell_angle_alpha  62.19000
_cell_angle_beta   59.88208
_cell_angle_gamma  60.01262
_cell_volume       74.34944
_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 0.85215 0.90447 0.03008 1.00000
  Ni1 Ni 0.83484 0.59214 0.71678 1.00000
  H1 H 0.01347 0.35049 0.47576 1.00000
  H2 H 0.50388 0.47955 0.04125 1.00000
  H3 H 0.50455 0.91652 0.60500 1.00000
  H4 H 0.14295 0.31287 0.90070 1.00000
  H5 H 0.14350 0.77688 0.43700 1.00000
  H6 H 0.75466 0.41708 0.54343 1.00000
Get direct link