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AcAl2GePd4

Alexandria ALEX

Alex-ID: agm004789352 · Space group: R-3m (#166)

Basic Information

Formula
AcAl2GePd4
Alex-ID
agm004789352
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.88
ų
Cell a
4.3436
Å
Cell b
4.3436
Å
Cell c
9.5688
Å
α angle
76.88
°
β angle
76.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2GePd4
Ac
1.00 · 12.5%
Al
2.00 · 25.0%
Ge
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.6972
eV/atom
Corrected total energy
-42.5655
eV
Raw total energy
-42.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ac2AlPd6 AlPd2 Ac3(GePd)4 AlPd

Computed at

2022-07-12 07:34:57.951659

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: agm004789352).

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 agm004789352
data_agm004789352
_cell_length_a     4.34360
_cell_length_b     4.34360
_cell_length_c     9.56881
_cell_angle_alpha  76.88146
_cell_angle_beta   76.88146
_cell_angle_gamma  60.00000
_cell_volume       150.88151
_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 0.00000 0.00000 1.00000
  Al1 Al 0.76336 0.76336 0.70993 1.00000
  Al2 Al 0.23664 0.23664 0.29007 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.40766 0.40766 0.77702 1.00000
  Pd2 Pd 0.86418 0.86418 0.40745 1.00000
  Pd3 Pd 0.13582 0.13582 0.59255 1.00000
  Pd4 Pd 0.59234 0.59234 0.22298 1.00000
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