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Li3AcGa2

Alexandria ALEX

Alex-ID: agm012799558 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3AcGa2
Alex-ID
agm012799558
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
263.62
ų
Cell a
4.5546
Å
Cell b
4.5546
Å
Cell c
14.6737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AcGa2
Li
6.00 · 50.0%
Ac
2.00 · 16.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.2740
eV/atom
Corrected total energy
-35.1046
eV
Raw total energy
-35.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Ac5Ga6 Ac2Ga3 Li4Ga

Computed at

2025-04-14 02:36:15

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: agm012799558).

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 agm012799558
data_agm012799558
_cell_length_a     4.55464
_cell_length_b     4.55464
_cell_length_c     14.67365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.61933
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66667 0.33333 0.56897 1.00000
  Li4 Li 0.33333 0.66667 0.06897 1.00000
  Li5 Li 0.66667 0.33333 0.93103 1.00000
  Li6 Li 0.33333 0.66667 0.43103 1.00000
  Ac1 Ac 0.00000 0.00000 0.25000 1.00000
  Ac2 Ac 0.00000 0.00000 0.75000 1.00000
  Ga1 Ga 0.66667 0.33333 0.38815 1.00000
  Ga2 Ga 0.33333 0.66667 0.61185 1.00000
  Ga3 Ga 0.33333 0.66667 0.88815 1.00000
  Ga4 Ga 0.66667 0.33333 0.11185 1.00000
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