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Ac3In3Ag8

Alexandria ALEX

Alex-ID: agm005681685 · Space group: C2/m (#12)

Basic Information

Formula
Ac3In3Ag8
Alex-ID
agm005681685
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.33
ų
Cell a
4.8392
Å
Cell b
9.0364
Å
Cell c
9.1317
Å
α angle
66.58
°
β angle
74.63
°
γ angle
74.47
°

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
0.0077
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-47.3764
eV
Raw total energy
-47.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcInAg AcInAg5

Computed at

2023-06-30 23:28:11.136060

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: agm005681685).

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 agm005681685
data_agm005681685
_cell_length_a     4.83923
_cell_length_b     9.03639
_cell_length_c     9.13172
_cell_angle_alpha  66.58297
_cell_angle_beta   74.63492
_cell_angle_gamma  74.46876
_cell_volume       347.32909
_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 0.30333 0.71237 0.68098 1.00000
  Ac2 Ac 0.69667 0.28763 0.31902 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.67056 0.67985 0.97903 1.00000
  In3 In 0.32944 0.32015 0.02097 1.00000
  Ag1 Ag 0.12759 0.14890 0.59592 1.00000
  Ag2 Ag 0.87241 0.85110 0.40408 1.00000
  Ag3 Ag 0.86918 0.41755 0.84409 1.00000
  Ag4 Ag 0.13082 0.58245 0.15591 1.00000
  Ag5 Ag 0.50260 0.69366 0.30114 1.00000
  Ag6 Ag 0.49740 0.30634 0.69886 1.00000
  Ag7 Ag 0.34025 0.02481 0.29468 1.00000
  Ag8 Ag 0.65975 0.97519 0.70532 1.00000
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