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Li4Ac8Ga

Alexandria ALEX

Alex-ID: agm097366307 · Space group: C2 (#5)

Basic Information

Formula
Li4Ac8Ga
Alex-ID
agm097366307
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
472.21
ų
Cell a
11.7059
Å
Cell b
11.7059
Å
Cell c
3.8864
Å
α angle
88.47
°
β angle
91.53
°
γ angle
117.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac8Ga
Li
4.00 · 30.8%
Ac
8.00 · 61.5%
Ga
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-42.5513
eV
Raw total energy
-42.5513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Ac5Ga3 Li Ac

Computed at

2025-06-16 11:16:57

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: agm097366307).

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 agm097366307
data_agm097366307
_cell_length_a     11.70594
_cell_length_b     11.70594
_cell_length_c     3.88645
_cell_angle_alpha  88.46982
_cell_angle_beta   91.53018
_cell_angle_gamma  117.48570
_cell_volume       472.21390
_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 0.05399 0.05399 0.50000 1.00000
  Li2 Li 0.99984 0.49956 0.27900 1.00000
  Li3 Li 0.50240 0.50240 0.50000 1.00000
  Li4 Li 0.49956 0.99984 0.72100 1.00000
  Ac1 Ac 0.17272 0.85352 0.21982 1.00000
  Ac2 Ac 0.18267 0.34597 0.20722 1.00000
  Ac3 Ac 0.65815 0.31355 0.25182 1.00000
  Ac4 Ac 0.64476 0.83719 0.27218 1.00000
  Ac5 Ac 0.34597 0.18267 0.79278 1.00000
  Ac6 Ac 0.31355 0.65815 0.74818 1.00000
  Ac7 Ac 0.83719 0.64476 0.72782 1.00000
  Ac8 Ac 0.85352 0.17272 0.78018 1.00000
  Ga1 Ga 0.92412 0.92412 0.00000 1.00000
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