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AlGeH6

Alexandria ALEX

Alex-ID: agm007361667 · Space group: C2/c (#15)

Basic Information

Formula
AlGeH6
Alex-ID
agm007361667
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
150.10
ų
Cell a
4.3419
Å
Cell b
4.3419
Å
Cell c
9.2285
Å
α angle
81.92
°
β angle
81.92
°
γ angle
60.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGeH6
Al
2.00 · 12.5%
Ge
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.3079
eV/atom
Formation energy
0.2224
eV/atom
Corrected total energy
-52.0440
eV
Raw total energy
-52.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_746_spg15

Decomposition

GeH8 Ge AlH3

Computed at

2024-02-09 11:25:45

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: agm007361667).

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 agm007361667
data_agm007361667
_cell_length_a     4.34190
_cell_length_b     4.34190
_cell_length_c     9.22854
_cell_angle_alpha  81.92208
_cell_angle_beta   81.92208
_cell_angle_gamma  60.97903
_cell_volume       150.09685
_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 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.92166 0.07834 0.75000 1.00000
  Ge2 Ge 0.07834 0.92166 0.25000 1.00000
  H1 H 0.56371 0.33159 0.88207 1.00000
  H2 H 0.43629 0.66841 0.11793 1.00000
  H3 H 0.66841 0.43629 0.61793 1.00000
  H4 H 0.33159 0.56371 0.38207 1.00000
  H5 H 0.18690 0.02731 0.88779 1.00000
  H6 H 0.81310 0.97269 0.11221 1.00000
  H7 H 0.97269 0.81310 0.61221 1.00000
  H8 H 0.02731 0.18690 0.38779 1.00000
  H9 H 0.26249 0.14646 0.62198 1.00000
  H10 H 0.73751 0.85354 0.37802 1.00000
  H11 H 0.85354 0.73751 0.87802 1.00000
  H12 H 0.14646 0.26249 0.12198 1.00000
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