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La(NiH3)2

Alexandria ALEX

Alex-ID: agm097347652 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
La(NiH3)2
Alex-ID
agm097347652
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
82.96
ų
Cell a
3.5907
Å
Cell b
3.7426
Å
Cell c
6.1734
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NiH3)2
La
1.00 · 11.1%
Ni
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-38.3885
eV
Raw total energy
-38.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2511_spg12

Decomposition

La(NiH3)2

Computed at

2025-04-06 23:45:11

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: agm097347652).

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 agm097347652
data_agm097347652
_cell_length_a     3.59069
_cell_length_b     3.74258
_cell_length_c     6.17345
_cell_angle_alpha  90.01338
_cell_angle_beta   90.00682
_cell_angle_gamma  89.99273
_cell_volume       82.96139
_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 0.61119 0.39024 0.66058 1.00000
  Ni1 Ni 0.11097 0.39046 0.11954 1.00000
  Ni2 Ni 0.11111 0.88958 0.40709 1.00000
  H1 H 0.61107 0.39078 0.09479 1.00000
  H2 H 0.61113 0.89010 0.41114 1.00000
  H3 H 0.11126 0.89053 0.66148 1.00000
  H4 H 0.11091 0.88794 0.13940 1.00000
  H5 H 0.11124 0.38020 0.87413 1.00000
  H6 H 0.11111 0.39019 0.38184 1.00000
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