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LaNi2GeH8

Alexandria ALEX

Alex-ID: agm007452737 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaNi2GeH8
Alex-ID
agm007452737
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.23
ų
Cell a
4.5088
Å
Cell b
4.5368
Å
Cell c
6.4648
Å
α angle
101.59
°
β angle
91.15
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi2GeH8
La
1.00 · 8.3%
Ni
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.2332
eV/atom
Corrected total energy
-49.8288
eV
Raw total energy
-49.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

La(NiH3)2 Ge GeH8

Computed at

2025-05-28 05:44:49

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: agm007452737).

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 agm007452737
data_agm007452737
_cell_length_a     4.50884
_cell_length_b     4.53677
_cell_length_c     6.46481
_cell_angle_alpha  101.58874
_cell_angle_beta   91.14700
_cell_angle_gamma  119.85614
_cell_volume       111.22528
_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 0.02381 0.50207 0.45944 1.00000
  Ni1 Ni 0.39341 0.29396 0.82812 1.00000
  Ni2 Ni 0.62697 0.71981 0.19603 1.00000
  Ge1 Ge 0.78702 0.97873 0.90043 1.00000
  H1 H 0.48289 0.95024 0.31067 1.00000
  H2 H 0.27533 0.49332 0.04409 1.00000
  H3 H 0.54945 0.05899 0.71414 1.00000
  H4 H 0.71040 0.45395 0.05675 1.00000
  H5 H 0.57217 0.56463 0.67935 1.00000
  H6 H 0.49436 0.45514 0.34400 1.00000
  H7 H 0.07494 0.07807 0.65504 1.00000
  H8 H 0.00924 0.95109 0.31194 1.00000
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