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Ac4InAg

Alexandria ALEX

Alex-ID: agm005860596 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac4InAg
Alex-ID
agm005860596
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
444.26
ų
Cell a
6.0676
Å
Cell b
7.7806
Å
Cell c
10.4875
Å
α angle
90.00
°
β angle
116.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4InAg
Ac
8.00 · 66.7%
In
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-46.1995
eV
Raw total energy
-46.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
15.1861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Ac5In3 Ac AcAg

Computed at

2023-07-26 22:30:24.991235

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: agm005860596).

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 agm005860596
data_agm005860596
_cell_length_a     6.06757
_cell_length_b     7.78059
_cell_length_c     10.48748
_cell_angle_alpha  90.00000
_cell_angle_beta   116.19560
_cell_angle_gamma  90.00000
_cell_volume       444.25521
_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 0.59689 0.25000 0.44637 1.00000
  Ac2 Ac 0.40311 0.75000 0.55363 1.00000
  Ac3 Ac 0.67022 0.25000 0.87206 1.00000
  Ac4 Ac 0.32978 0.75000 0.12794 1.00000
  Ac5 Ac 0.90305 0.01440 0.22642 1.00000
  Ac6 Ac 0.09695 0.51440 0.77358 1.00000
  Ac7 Ac 0.90305 0.48560 0.22642 1.00000
  Ac8 Ac 0.09695 0.98560 0.77358 1.00000
  In1 In 0.31429 0.25000 0.08232 1.00000
  In2 In 0.68571 0.75000 0.91768 1.00000
  Ag1 Ag 0.18591 0.25000 0.54867 1.00000
  Ag2 Ag 0.81409 0.75000 0.45133 1.00000
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