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LiAcGePd2

Alexandria ALEX

Alex-ID: agm005016676 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LiAcGePd2
Alex-ID
agm005016676
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.20
ų
Cell a
4.2760
Å
Cell b
4.2760
Å
Cell c
6.3547
Å
α angle
109.66
°
β angle
109.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcGePd2
Li
1.00 · 20.0%
Ac
1.00 · 20.0%
Ge
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.7271
eV/atom
Corrected total energy
-24.6607
eV
Raw total energy
-24.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li3GePd2 LiAc2Ge3Pd4 AcGePd Ac3Pd5

Computed at

2022-07-04 12:05:04.594819

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: agm005016676).

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 agm005016676
data_agm005016676
_cell_length_a     4.27603
_cell_length_b     4.27603
_cell_length_c     6.35467
_cell_angle_alpha  109.66059
_cell_angle_beta   109.66059
_cell_angle_gamma  90.00000
_cell_volume       102.19603
_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
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.62356 0.62356 0.24713 1.00000
  Pd2 Pd 0.37644 0.37644 0.75287 1.00000
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