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Ac(Ga4Ag3)2

Alexandria ALEX

Alex-ID: agm072923027 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Ga4Ag3)2
Alex-ID
agm072923027
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
297.63
ų
Cell a
6.9731
Å
Cell b
6.9731
Å
Cell c
6.9731
Å
α angle
71.91
°
β angle
71.91
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ga4Ag3)2
Ac
1.00 · 6.7%
Ga
8.00 · 53.3%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-46.8550
eV
Raw total energy
-46.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

GaAg3 Ga4Ag3 AcGa3Ag

Computed at

2024-10-06 05:27:36.808415

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: agm072923027).

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 agm072923027
data_agm072923027
_cell_length_a     6.97313
_cell_length_b     6.97313
_cell_length_c     6.97313
_cell_angle_alpha  71.90607
_cell_angle_beta   71.90607
_cell_angle_gamma  71.90607
_cell_volume       297.63351
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.22136 0.22136 0.22136 1.00000
  Ga2 Ga 0.77864 0.77864 0.77864 1.00000
  Ga3 Ga 0.80326 0.14417 0.47230 1.00000
  Ga4 Ga 0.47230 0.80326 0.14417 1.00000
  Ga5 Ga 0.14417 0.47230 0.80326 1.00000
  Ga6 Ga 0.19674 0.85583 0.52770 1.00000
  Ga7 Ga 0.52770 0.19674 0.85583 1.00000
  Ga8 Ga 0.85583 0.52770 0.19674 1.00000
  Ag1 Ag 0.16640 0.57947 0.34329 1.00000
  Ag2 Ag 0.34329 0.16640 0.57947 1.00000
  Ag3 Ag 0.57947 0.34329 0.16640 1.00000
  Ag4 Ag 0.83360 0.42053 0.65671 1.00000
  Ag5 Ag 0.65671 0.83360 0.42053 1.00000
  Ag6 Ag 0.42053 0.65671 0.83360 1.00000
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