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AcAg3

Alexandria ALEX

Alex-ID: agm003296754 · Space group: Cmcm (#63)

Basic Information

Formula
AcAg3
Alex-ID
agm003296754
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.26
ų
Cell a
4.7598
Å
Cell b
5.9931
Å
Cell c
7.4964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAg3
Ac
2.00 · 25.0%
Ag
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-27.3571
eV
Raw total energy
-27.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
3.5407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_24_spg63

Decomposition

AcAg3

Computed at

2022-01-17 08:51:18.414589

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: agm003296754).

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 agm003296754
data_agm003296754
_cell_length_a     4.75976
_cell_length_b     5.99310
_cell_length_c     7.49642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.39721
_cell_volume       196.25761
_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 0.58678 0.17357 0.25000 1.00000
  Ac2 Ac 0.41322 0.82643 0.75000 1.00000
  Ag1 Ag 0.70630 0.41260 0.75000 1.00000
  Ag2 Ag 0.29370 0.58740 0.25000 1.00000
  Ag3 Ag 0.12561 0.25122 0.55886 1.00000
  Ag4 Ag 0.87439 0.74878 0.44114 1.00000
  Ag5 Ag 0.12561 0.25122 0.94114 1.00000
  Ag6 Ag 0.87439 0.74878 0.05886 1.00000
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