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LaGeH6

Alexandria ALEX

Alex-ID: agm011716632 · Space group: Pm (#6)

Basic Information

Formula
LaGeH6
Alex-ID
agm011716632
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
105.82
ų
Cell a
3.5839
Å
Cell b
4.9978
Å
Cell c
6.0298
Å
α angle
101.55
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGeH6
La
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-30.1176
eV
Raw total energy
-30.1176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_531_spg2

Decomposition

GeH8 LaH3 Ge

Computed at

2025-06-26 20:29:56

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: agm011716632).

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 agm011716632
data_agm011716632
_cell_length_a     3.58393
_cell_length_b     4.99785
_cell_length_c     6.02983
_cell_angle_alpha  101.55069
_cell_angle_beta   90.00828
_cell_angle_gamma  89.99845
_cell_volume       105.81844
_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 0.00000 0.89294 0.91144 1.00000
  Ge1 Ge 0.50003 0.41916 0.02250 1.00000
  H1 H 0.89274 0.03156 0.52344 1.00000
  H2 H 0.10792 0.55330 0.55022 1.00000
  H3 H 0.50003 0.23126 0.21758 1.00000
  H4 H 0.89202 0.55330 0.55020 1.00000
  H5 H 0.10731 0.03155 0.52352 1.00000
  H6 H 0.49995 0.78693 0.70109 1.00000
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