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LiAcGe2Au

Alexandria ALEX

Alex-ID: agm005016644 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LiAcGe2Au
Alex-ID
agm005016644
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
107.80
ų
Cell a
4.4336
Å
Cell b
4.4336
Å
Cell c
6.3169
Å
α angle
110.54
°
β angle
110.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcGe2Au
Li
1.00 · 20.0%
Ac
1.00 · 20.0%
Ge
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6706
eV/atom
Corrected total energy
-21.8874
eV
Raw total energy
-21.8874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LiAcGe2Au

Computed at

2022-07-04 11:59:35.041294

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: agm005016644).

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 agm005016644
data_agm005016644
_cell_length_a     4.43363
_cell_length_b     4.43363
_cell_length_c     6.31686
_cell_angle_alpha  110.54460
_cell_angle_beta   110.54460
_cell_angle_gamma  90.00000
_cell_volume       107.79931
_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 0.25000 0.75000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.61629 0.61629 0.23258 1.00000
  Ge2 Ge 0.38371 0.38371 0.76742 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
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