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AcGe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007475028 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AcGe(H4Pd)2
Alex-ID
agm007475028
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.02
ų
Cell a
4.6327
Å
Cell b
5.0231
Å
Cell c
6.6258
Å
α angle
100.15
°
β angle
103.30
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGe(H4Pd)2
Ac
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.1829
eV/atom
Corrected total energy
-47.2246
eV
Raw total energy
-47.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

GeH8 AcH4Pd GePd2

Computed at

2025-06-11 22:03:08

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: agm007475028).

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 agm007475028
data_agm007475028
_cell_length_a     4.63274
_cell_length_b     5.02313
_cell_length_c     6.62585
_cell_angle_alpha  100.14908
_cell_angle_beta   103.30080
_cell_angle_gamma  115.93047
_cell_volume       128.01898
_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 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36873 0.95076 0.25082 1.00000
  H2 H 0.27100 0.49538 0.89383 1.00000
  H3 H 0.63127 0.04924 0.74918 1.00000
  H4 H 0.72900 0.50462 0.10617 1.00000
  H5 H 0.67674 0.60131 0.72636 1.00000
  H6 H 0.32326 0.39869 0.27364 1.00000
  H7 H 0.12305 0.06499 0.57047 1.00000
  H8 H 0.87695 0.93501 0.42953 1.00000
  Pd1 Pd 0.46031 0.27784 0.81560 1.00000
  Pd2 Pd 0.53969 0.72216 0.18440 1.00000
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