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La2NiH7

Alexandria ALEX

Alex-ID: agm006200819 · Space group: R-3m (#166)

Basic Information

Formula
La2NiH7
Alex-ID
agm006200819
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.10
ų
Cell a
4.9047
Å
Cell b
4.9051
Å
Cell c
7.6473
Å
α angle
108.60
°
β angle
71.35
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NiH7
H
7.00 · 70.0%
Ni
1.00 · 10.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-43.0605
eV
Raw total energy
-43.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.6631
Total magnetisation
0.7408
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

LaNiH4 LaH3

Computed at

2023-11-24 19:44:08

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: agm006200819).

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 agm006200819
data_agm006200819
_cell_length_a     4.90475
_cell_length_b     4.90513
_cell_length_c     7.64730
_cell_angle_alpha  108.59627
_cell_angle_beta   71.34642
_cell_angle_gamma  120.00261
_cell_volume       148.09913
_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
  H1 H 0.09917 0.73144 0.12096 1.00000
  H2 H 0.84735 0.98013 0.87262 1.00000
  H3 H 0.34916 0.48197 0.87262 1.00000
  H4 H 0.09907 0.22964 0.12112 1.00000
  H5 H 0.47329 0.85547 0.49679 1.00000
  H6 H 0.59725 0.22958 0.12106 1.00000
  H7 H 0.84742 0.48194 0.87257 1.00000
  Ni1 Ni 0.97320 0.35567 0.99680 1.00000
  La1 La 0.36472 0.96480 0.82244 1.00000
  La2 La 0.58178 0.74675 0.17118 1.00000
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