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AcIn2GePd5

Alexandria ALEX

Alex-ID: agm005177728 · Space group: Immm (#71)

Basic Information

Formula
AcIn2GePd5
Alex-ID
agm005177728
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.38
ų
Cell a
4.7611
Å
Cell b
5.8143
Å
Cell c
7.9957
Å
α angle
111.32
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn2GePd5
Ac
1.00 · 11.1%
In
2.00 · 22.2%
Ge
1.00 · 11.1%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.4938
eV/atom
Corrected total energy
-44.6734
eV
Raw total energy
-44.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

In3Pd5 Ac(InPd2)2 AcGe2Pd3 InPd

Computed at

2023-01-07 20:53:15.246843

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: agm005177728).

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 agm005177728
data_agm005177728
_cell_length_a     4.76109
_cell_length_b     5.81426
_cell_length_c     7.99571
_cell_angle_alpha  111.32059
_cell_angle_beta   107.32117
_cell_angle_gamma  90.00000
_cell_volume       195.37649
_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 0.00000 1.00000
  In1 In 0.19744 0.19744 0.39488 1.00000
  In2 In 0.80256 0.80256 0.60512 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.64061 0.88648 0.28122 1.00000
  Pd2 Pd 0.35939 0.11352 0.71878 1.00000
  Pd3 Pd 0.35939 0.60526 0.71878 1.00000
  Pd4 Pd 0.64061 0.39474 0.28122 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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