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Al4Ge2H

Alexandria ALEX

Alex-ID: agm006571377 · Space group: P1 (#1)

Basic Information

Formula
Al4Ge2H
Alex-ID
agm006571377
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.92
ų
Cell a
4.2510
Å
Cell b
4.7999
Å
Cell c
8.0109
Å
α angle
105.41
°
β angle
90.52
°
γ angle
123.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Ge2H
Al
4.00 · 57.1%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-26.4978
eV
Raw total energy
-26.4978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

Al Ge AlH3

Computed at

2024-03-01 02:29:17.871095

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: agm006571377).

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 agm006571377
data_agm006571377
_cell_length_a     4.25105
_cell_length_b     4.79987
_cell_length_c     8.01089
_cell_angle_alpha  105.41347
_cell_angle_beta   90.51985
_cell_angle_gamma  123.49605
_cell_volume       128.91898
_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 0.17110 0.56248 0.28438 1.00000
  Al2 Al 0.02727 0.47714 0.66889 1.00000
  Al3 Al 0.30499 0.04579 0.10000 1.00000
  Al4 Al 0.39604 0.52689 0.96544 1.00000
  Ge1 Ge 0.32070 0.09366 0.65717 1.00000
  Ge2 Ge 0.92043 0.98387 0.36688 1.00000
  H1 H 0.85948 0.81018 0.95725 1.00000
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