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LiAc2GaGe6

Alexandria ALEX

Alex-ID: agm004965477 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiAc2GaGe6
Alex-ID
agm004965477
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.92
ų
Cell a
6.5756
Å
Cell b
6.5756
Å
Cell c
12.8301
Å
α angle
75.15
°
β angle
75.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2GaGe6
Li
2.00 · 10.0%
Ac
4.00 · 20.0%
Ga
2.00 · 10.0%
Ge
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-88.8160
eV
Raw total energy
-88.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
6.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

LiGaGe AcGe2 Ge

Computed at

2022-07-26 16:27:34.241691

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: agm004965477).

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 agm004965477
data_agm004965477
_cell_length_a     6.57560
_cell_length_b     6.57560
_cell_length_c     12.83013
_cell_angle_alpha  75.15196
_cell_angle_beta   75.15196
_cell_angle_gamma  60.00000
_cell_volume       458.91897
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.88792 0.88792 0.33623 1.00000
  Ac2 Ac 0.11208 0.11208 0.66377 1.00000
  Ac3 Ac 0.70969 0.70969 0.87092 1.00000
  Ac4 Ac 0.29031 0.29031 0.12908 1.00000
  Ga1 Ga 0.56961 0.56961 0.29117 1.00000
  Ga2 Ga 0.43039 0.43039 0.70883 1.00000
  Ge1 Ge 0.93444 0.32944 0.40668 1.00000
  Ge2 Ge 0.32944 0.93444 0.40668 1.00000
  Ge3 Ge 0.32944 0.32944 0.40668 1.00000
  Ge4 Ge 0.06556 0.67056 0.59332 1.00000
  Ge5 Ge 0.67056 0.06556 0.59332 1.00000
  Ge6 Ge 0.67056 0.67056 0.59332 1.00000
  Ge7 Ge 0.64263 0.23545 0.88648 1.00000
  Ge8 Ge 0.23545 0.64263 0.88648 1.00000
  Ge9 Ge 0.23545 0.23545 0.88648 1.00000
  Ge10 Ge 0.35737 0.76455 0.11352 1.00000
  Ge11 Ge 0.76455 0.35737 0.11352 1.00000
  Ge12 Ge 0.76455 0.76455 0.11352 1.00000
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