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Ac2In3Ag5

Alexandria ALEX

Alex-ID: agm003343371 · Space group: Ibam (#72)

Basic Information

Formula
Ac2In3Ag5
Alex-ID
agm003343371
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
511.65
ų
Cell a
6.5685
Å
Cell b
9.4658
Å
Cell c
9.4658
Å
α angle
75.26
°
β angle
69.70
°
γ angle
69.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2In3Ag5
Ac
4.00 · 20.0%
In
6.00 · 30.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-66.8109
eV
Raw total energy
-66.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.4591
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Ac3In5Ag6 AcInAg AcInAg5

Computed at

2022-01-30 08:23:02.639008

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: agm003343371).

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 agm003343371
data_agm003343371
_cell_length_a     6.56846
_cell_length_b     9.46580
_cell_length_c     9.46580
_cell_angle_alpha  75.26045
_cell_angle_beta   69.69868
_cell_angle_gamma  69.69868
_cell_volume       511.64784
_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 0.12725 0.60295 0.14256 1.00000
  Ac2 Ac 0.62725 0.14256 0.60295 1.00000
  Ac3 Ac 0.87275 0.39705 0.85744 1.00000
  Ac4 Ac 0.37275 0.85744 0.39705 1.00000
  In1 In 0.36012 0.52883 0.75093 1.00000
  In2 In 0.86012 0.75093 0.52883 1.00000
  In3 In 0.63988 0.47117 0.24907 1.00000
  In4 In 0.13988 0.24907 0.47117 1.00000
  In5 In 0.25000 0.00000 0.00000 1.00000
  In6 In 0.75000 0.00000 0.00000 1.00000
  Ag1 Ag 0.38842 0.26681 0.95635 1.00000
  Ag2 Ag 0.88842 0.95635 0.26681 1.00000
  Ag3 Ag 0.61158 0.73319 0.04365 1.00000
  Ag4 Ag 0.11158 0.04365 0.73319 1.00000
  Ag5 Ag 0.47064 0.77936 0.77936 1.00000
  Ag6 Ag 0.52936 0.22064 0.22064 1.00000
  Ag7 Ag 0.75000 0.50000 0.50000 1.00000
  Ag8 Ag 0.25000 0.50000 0.50000 1.00000
  Ag9 Ag 0.02936 0.22064 0.22064 1.00000
  Ag10 Ag 0.97064 0.77936 0.77936 1.00000
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