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AcInGaAg3

Alexandria ALEX

Alex-ID: agm005045238 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcInGaAg3
Alex-ID
agm005045238
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
299.49
ų
Cell a
6.5427
Å
Cell b
7.0248
Å
Cell c
7.4026
Å
α angle
118.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcInGaAg3
Ac
2.00 · 16.7%
In
2.00 · 16.7%
Ga
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-37.9657
eV
Raw total energy
-37.9657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.3506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

AcInGa2Ag AcInAg5

Computed at

2022-07-05 19:18:41.562198

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: agm005045238).

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 agm005045238
data_agm005045238
_cell_length_a     6.54266
_cell_length_b     7.02478
_cell_length_c     7.40264
_cell_angle_alpha  118.32539
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.49423
_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 0.75000 0.29802 0.59605 1.00000
  Ac2 Ac 0.25000 0.70198 0.40395 1.00000
  In1 In 0.25000 0.95124 0.90247 1.00000
  In2 In 0.75000 0.04876 0.09753 1.00000
  Ga1 Ga 0.25000 0.36721 0.73442 1.00000
  Ga2 Ga 0.75000 0.63279 0.26558 1.00000
  Ag1 Ag 0.25000 0.16584 0.33168 1.00000
  Ag2 Ag 0.00000 0.30379 0.00000 1.00000
  Ag3 Ag 0.50000 0.69621 1.00000 1.00000
  Ag4 Ag 0.50000 0.30379 0.00000 1.00000
  Ag5 Ag 0.00000 0.69621 1.00000 1.00000
  Ag6 Ag 0.75000 0.83416 0.66832 1.00000
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