Navigation

HEAS Data Platform · Materials Science Database

La2Al6GeH

Alexandria ALEX

Alex-ID: agm008172017 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La2Al6GeH
Alex-ID
agm008172017
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
397.36
ų
Cell a
6.9462
Å
Cell b
6.7875
Å
Cell c
8.4282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Al6GeH
La
4.00 · 20.0%
Al
12.00 · 60.0%
Ge
2.00 · 10.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-86.7037
eV
Raw total energy
-86.7037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

La3Al11 LaGeH Al

Computed at

2024-03-16 07:25:09.706595

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: agm008172017).

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 agm008172017
data_agm008172017
_cell_length_a     6.94620
_cell_length_b     6.78747
_cell_length_c     8.42815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.36325
_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 0.77400 0.00000 0.23489 1.00000
  La2 La 0.22600 0.50000 0.73489 1.00000
  La3 La 0.77400 0.00000 0.76511 1.00000
  La4 La 0.22600 0.50000 0.26511 1.00000
  Al1 Al 0.30233 0.00000 0.24530 1.00000
  Al2 Al 0.30233 0.00000 0.75470 1.00000
  Al3 Al 0.69767 0.50000 0.25470 1.00000
  Al4 Al 0.69767 0.50000 0.74530 1.00000
  Al5 Al 0.50445 0.28721 0.00000 1.00000
  Al6 Al 0.50445 0.71279 0.00000 1.00000
  Al7 Al 0.12043 0.18892 0.00000 1.00000
  Al8 Al 0.12043 0.81108 0.00000 1.00000
  Al9 Al 0.87957 0.68892 0.50000 1.00000
  Al10 Al 0.87957 0.31108 0.50000 1.00000
  Al11 Al 0.49555 0.21279 0.50000 1.00000
  Al12 Al 0.49555 0.78721 0.50000 1.00000
  Ge1 Ge 0.90221 0.50000 0.00000 1.00000
  Ge2 Ge 0.09779 0.00000 0.50000 1.00000
  H1 H 0.57956 0.00000 0.00000 1.00000
  H2 H 0.42044 0.50000 0.50000 1.00000
Get direct link