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Ac(InAg)3

Alexandria ALEX

Alex-ID: agm005952829 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ac(InAg)3
Alex-ID
agm005952829
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
365.84
ų
Cell a
5.4008
Å
Cell b
8.8440
Å
Cell c
8.8440
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(InAg)3
Ac
2.00 · 14.3%
In
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.0898
eV/atom
Corrected total energy
-43.2001
eV
Raw total energy
-43.2001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_299_spg194

Decomposition

Ac2In5Ag3 AcInAg5 Ac(InAg)6

Computed at

2023-08-04 14:45:29.337544

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: agm005952829).

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 agm005952829
data_agm005952829
_cell_length_a     5.40079
_cell_length_b     8.84405
_cell_length_c     8.84404
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.83902
_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 0.25000 0.33333 0.66667 1.00000
  Ac2 Ac 0.75000 0.66667 0.33333 1.00000
  In1 In 0.75000 0.75763 0.87743 1.00000
  In2 In 0.75000 0.11980 0.24237 1.00000
  In3 In 0.25000 0.87743 0.11980 1.00000
  In4 In 0.75000 0.12257 0.88020 1.00000
  In5 In 0.25000 0.88020 0.75763 1.00000
  In6 In 0.25000 0.24237 0.12257 1.00000
  Ag1 Ag 0.75000 0.45620 0.91096 1.00000
  Ag2 Ag 0.75000 0.45476 0.54380 1.00000
  Ag3 Ag 0.25000 0.91096 0.45476 1.00000
  Ag4 Ag 0.75000 0.08904 0.54524 1.00000
  Ag5 Ag 0.25000 0.54524 0.45620 1.00000
  Ag6 Ag 0.25000 0.54380 0.08904 1.00000
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