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Al2GeH2

Alexandria ALEX

Alex-ID: agm007280104 · Space group: Fddd (#70)

Basic Information

Formula
Al2GeH2
Alex-ID
agm007280104
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
120.08
ų
Cell a
6.1292
Å
Cell b
5.6115
Å
Cell c
5.1797
Å
α angle
69.09
°
β angle
58.78
°
γ angle
52.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GeH2
Al
4.00 · 40.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2795
eV/atom
Formation energy
0.2159
eV/atom
Corrected total energy
-35.0173
eV
Raw total energy
-35.0173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
1.7261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2239_spg72

Decomposition

Al Ge AlH3

Computed at

2024-02-09 04:07:02

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: agm007280104).

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 agm007280104
data_agm007280104
_cell_length_a     6.12919
_cell_length_b     5.61152
_cell_length_c     5.17973
_cell_angle_alpha  69.08544
_cell_angle_beta   58.78396
_cell_angle_gamma  52.13060
_cell_volume       120.07507
_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
  Al1 Al 0.80516 0.80516 0.19484 1.00000
  Al2 Al 0.19484 0.19484 0.80516 1.00000
  Al3 Al 0.05516 0.05516 0.44484 1.00000
  Al4 Al 0.44484 0.44484 0.05516 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.75000 0.75000 0.75000 1.00000
  H1 H 0.12338 0.87662 0.12338 1.00000
  H2 H 0.87662 0.12338 0.87662 1.00000
  H3 H 0.37338 0.12662 0.37338 1.00000
  H4 H 0.12662 0.37338 0.12662 1.00000
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