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Ac2Ge2H5

Alexandria ALEX

Alex-ID: agm006458267 · Space group: Cc (#9)

Basic Information

Formula
Ac2Ge2H5
Alex-ID
agm006458267
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
278.62
ų
Cell a
8.5494
Å
Cell b
8.5494
Å
Cell c
8.4614
Å
α angle
60.91
°
β angle
60.91
°
γ angle
31.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge2H5
Ac
4.00 · 22.2%
Ge
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.3656
eV/atom
Corrected total energy
-73.8806
eV
Raw total energy
-73.8806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
1.6242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1992_spg9

Decomposition

AcGeH AcH3 Ge

Computed at

2024-04-22 08:10:19.642894

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: agm006458267).

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 agm006458267
data_agm006458267
_cell_length_a     8.54942
_cell_length_b     8.54942
_cell_length_c     8.46142
_cell_angle_alpha  60.91488
_cell_angle_beta   60.91488
_cell_angle_gamma  31.46292
_cell_volume       278.61644
_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
  Ac1 Ac 0.49909 0.98812 0.90484 1.00000
  Ac2 Ac 0.98812 0.49909 0.40484 1.00000
  Ac3 Ac 0.73137 0.22912 0.02309 1.00000
  Ac4 Ac 0.22912 0.73137 0.52309 1.00000
  Ge1 Ge 0.62719 0.10056 0.46292 1.00000
  Ge2 Ge 0.40343 0.81570 0.71847 1.00000
  Ge3 Ge 0.10056 0.62719 0.96292 1.00000
  Ge4 Ge 0.81570 0.40343 0.21847 1.00000
  H1 H 0.09744 0.17476 0.73908 1.00000
  H2 H 0.97522 0.62912 0.65702 1.00000
  H3 H 0.17476 0.09744 0.23908 1.00000
  H4 H 0.62912 0.97522 0.15702 1.00000
  H5 H 0.45248 0.35674 0.82622 1.00000
  H6 H 0.91588 0.38143 0.98740 1.00000
  H7 H 0.35674 0.45248 0.32622 1.00000
  H8 H 0.38143 0.91588 0.48740 1.00000
  H9 H 0.32615 0.79996 0.01615 1.00000
  H10 H 0.79996 0.32615 0.51615 1.00000
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