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Ac3In3Ag8

Alexandria ALEX

Alex-ID: agm003376368 · Space group: Immm (#71)

Basic Information

Formula
Ac3In3Ag8
Alex-ID
agm003376368
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.99
ų
Cell a
4.8438
Å
Cell b
9.1073
Å
Cell c
9.1073
Å
α angle
66.37
°
β angle
74.58
°
γ angle
74.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In3Ag8
Ac
3.00 · 21.4%
In
3.00 · 21.4%
Ag
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-47.1144
eV
Raw total energy
-47.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.0659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcInAg AcInAg5

Computed at

2022-02-08 23:23:00.819478

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: agm003376368).

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 agm003376368
data_agm003376368
_cell_length_a     4.84380
_cell_length_b     9.10734
_cell_length_c     9.10734
_cell_angle_alpha  66.36670
_cell_angle_beta   74.57788
_cell_angle_gamma  74.57788
_cell_volume       348.99134
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.79599 0.20401 0.20401 1.00000
  Ac3 Ac 0.20401 0.79599 0.79599 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.79653 0.20347 1.00000
  In3 In 0.00000 0.20347 0.79653 1.00000
  Ag1 Ag 0.63778 0.07877 0.64567 1.00000
  Ag2 Ag 0.36222 0.92123 0.35433 1.00000
  Ag3 Ag 0.63778 0.64567 0.07877 1.00000
  Ag4 Ag 0.36222 0.35433 0.92123 1.00000
  Ag5 Ag 0.83538 0.80510 0.52414 1.00000
  Ag6 Ag 0.16462 0.19490 0.47586 1.00000
  Ag7 Ag 0.83538 0.52414 0.80510 1.00000
  Ag8 Ag 0.16462 0.47586 0.19490 1.00000
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