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Ac4GaSi2

Alexandria ALEX

Alex-ID: agm003458057 · Space group: R-3m (#166)

Basic Information

Formula
Ac4GaSi2
Alex-ID
agm003458057
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.40
ų
Cell a
5.1496
Å
Cell b
5.1496
Å
Cell c
10.8400
Å
α angle
76.26
°
β angle
76.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4GaSi2
Ac
4.00 · 57.1%
Ga
1.00 · 14.3%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.3426
eV/atom
Corrected total energy
-32.7071
eV
Raw total energy
-32.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0146
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Ac2GaSi Ac3Si2 Ac

Computed at

2022-02-19 19:58:33.510257

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: agm003458057).

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 agm003458057
data_agm003458057
_cell_length_a     5.14962
_cell_length_b     5.14962
_cell_length_c     10.84005
_cell_angle_alpha  76.25934
_cell_angle_beta   76.25934
_cell_angle_gamma  60.00000
_cell_volume       239.40308
_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
  Ac1 Ac 0.37961 0.37961 0.86118 1.00000
  Ac2 Ac 0.20412 0.20412 0.38764 1.00000
  Ac3 Ac 0.79588 0.79588 0.61236 1.00000
  Ac4 Ac 0.62039 0.62039 0.13882 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.09597 0.09597 0.71208 1.00000
  Si2 Si 0.90403 0.90403 0.28792 1.00000
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