Navigation

HEAS Data Platform · Materials Science Database

Ac2Ge2H5

Alexandria ALEX

Alex-ID: agm007367953 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Ge2H5
Alex-ID
agm007367953
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.45
ų
Cell a
4.5289
Å
Cell b
4.7545
Å
Cell c
6.6894
Å
α angle
85.83
°
β angle
97.41
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge2H5
Ac
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-36.4361
eV
Raw total energy
-36.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_271_spg12

Decomposition

AcGeH AcH3 Ge

Computed at

2024-06-24 12:11:40.552394

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: agm007367953).

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 agm007367953
data_agm007367953
_cell_length_a     4.52887
_cell_length_b     4.75454
_cell_length_c     6.68943
_cell_angle_alpha  85.83376
_cell_angle_beta   97.40548
_cell_angle_gamma  89.72470
_cell_volume       142.44798
_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 0.72268 0.76226 0.28006 1.00000
  Ac2 Ac 0.27732 0.23774 0.71994 1.00000
  Ge1 Ge 0.82527 0.71357 0.81365 1.00000
  Ge2 Ge 0.17473 0.28643 0.18635 1.00000
  H1 H 0.25233 0.01821 0.37539 1.00000
  H2 H 0.74767 0.98179 0.62461 1.00000
  H3 H 0.25700 0.53804 0.39984 1.00000
  H4 H 0.74300 0.46196 0.60016 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
Get direct link