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AcIn(Ga2Ag)2

Alexandria ALEX

Alex-ID: agm004798751 · Space group: R-3m (#166)

Basic Information

Formula
AcIn(Ga2Ag)2
Alex-ID
agm004798751
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.70
ų
Cell a
4.6220
Å
Cell b
4.6220
Å
Cell c
10.1771
Å
α angle
76.87
°
β angle
76.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn(Ga2Ag)2
Ac
1.00 · 12.5%
In
1.00 · 12.5%
Ga
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-26.0689
eV
Raw total energy
-26.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

AcGa6Ag AcGa3Ag In2Ag5 In

Computed at

2022-07-14 08:52:28.156283

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: agm004798751).

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 agm004798751
data_agm004798751
_cell_length_a     4.62203
_cell_length_b     4.62203
_cell_length_c     10.17709
_cell_angle_alpha  76.87476
_cell_angle_beta   76.87476
_cell_angle_gamma  60.00000
_cell_volume       181.69906
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.40082 0.40082 0.79755 1.00000
  Ga2 Ga 0.87924 0.87924 0.36228 1.00000
  Ga3 Ga 0.12076 0.12076 0.63772 1.00000
  Ga4 Ga 0.59918 0.59918 0.20245 1.00000
  Ag1 Ag 0.74578 0.74578 0.76265 1.00000
  Ag2 Ag 0.25422 0.25422 0.23735 1.00000
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