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AcCuAg

Alexandria ALEX

Alex-ID: agm005604160 · Space group: Immm (#71)

Basic Information

Formula
AcCuAg
Alex-ID
agm005604160
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.87
ų
Cell a
4.5785
Å
Cell b
6.1978
Å
Cell c
6.1978
Å
α angle
81.82
°
β angle
68.32
°
γ angle
68.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCuAg
Ac
2.00 · 33.3%
Cu
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-23.5225
eV
Raw total energy
-23.5225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
4.1013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2306_spg44

Decomposition

AcCu2 AcAg2

Computed at

2023-06-17 06:23:14.832534

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: agm005604160).

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 agm005604160
data_agm005604160
_cell_length_a     4.57846
_cell_length_b     6.19776
_cell_length_c     6.19776
_cell_angle_alpha  81.82166
_cell_angle_beta   68.32358
_cell_angle_gamma  68.32358
_cell_volume       151.87145
_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 0.74757 0.75243 0.75243 1.00000
  Ac2 Ac 0.25243 0.24757 0.24757 1.00000
  Cu1 Cu 0.00000 0.84597 0.15403 1.00000
  Cu2 Cu 1.00000 0.15403 0.84597 1.00000
  Ag1 Ag 0.50000 0.67457 0.32543 1.00000
  Ag2 Ag 0.50000 0.32543 0.67457 1.00000
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