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Ac3In9Ag2

Alexandria ALEX

Alex-ID: agm005603718 · Space group: Immm (#71)

Basic Information

Formula
Ac3In9Ag2
Alex-ID
agm005603718
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.75
ų
Cell a
4.8782
Å
Cell b
9.3295
Å
Cell c
9.3295
Å
α angle
74.69
°
β angle
74.84
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In9Ag2
Ac
3.00 · 21.4%
In
9.00 · 64.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-47.6430
eV
Raw total energy
-47.6429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.7020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

AcIn3 AcIn3Ag

Computed at

2023-06-16 12:05:36.864480

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: agm005603718).

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 agm005603718
data_agm005603718
_cell_length_a     4.87817
_cell_length_b     9.32948
_cell_length_c     9.32948
_cell_angle_alpha  74.69100
_cell_angle_beta   74.84457
_cell_angle_gamma  74.84457
_cell_volume       386.74727
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.68259 0.31741 0.31741 1.00000
  Ac3 Ac 0.31741 0.68259 0.68259 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.66238 0.96721 0.70803 1.00000
  In3 In 0.33762 0.03279 0.29197 1.00000
  In4 In 0.66238 0.70803 0.96721 1.00000
  In5 In 0.33762 0.29197 0.03279 1.00000
  In6 In 0.86769 0.85622 0.40840 1.00000
  In7 In 0.13231 0.14378 0.59160 1.00000
  In8 In 0.86769 0.40840 0.85622 1.00000
  In9 In 0.13231 0.59160 0.14378 1.00000
  Ag1 Ag 0.50000 0.28861 0.71139 1.00000
  Ag2 Ag 0.50000 0.71139 0.28861 1.00000
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