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Ac7(InAg)2

Alexandria ALEX

Alex-ID: agm003323937 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac7(InAg)2
Alex-ID
agm003323937
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
428.77
ų
Cell a
7.5537
Å
Cell b
7.9367
Å
Cell c
7.5537
Å
α angle
90.00
°
β angle
108.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7(InAg)2
Ac
7.00 · 63.6%
In
2.00 · 18.2%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-0.0482
eV/atom
Corrected total energy
-40.5311
eV
Raw total energy
-40.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8854
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Ac5In3 Ac AcAg

Computed at

2022-01-29 05:36:02.202040

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: agm003323937).

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 agm003323937
data_agm003323937
_cell_length_a     7.55370
_cell_length_b     7.93667
_cell_length_c     7.55370
_cell_angle_alpha  89.99985
_cell_angle_beta   108.76880
_cell_angle_gamma  90.00015
_cell_volume       428.77265
_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 0.00003 0.27420 0.50007 1.00000
  Ac2 Ac 0.50007 0.72580 0.00003 1.00000
  Ac3 Ac 0.99997 0.72580 0.49993 1.00000
  Ac4 Ac 0.49993 0.27420 0.99997 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.49999 0.74067 0.50001 1.00000
  Ac7 Ac 0.50001 0.25933 0.49999 1.00000
  In1 In 0.83551 0.50000 0.83551 1.00000
  In2 In 0.16449 0.50000 0.16449 1.00000
  Ag1 Ag 0.71000 0.00004 0.29000 1.00000
  Ag2 Ag 0.29000 0.99996 0.71000 1.00000
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