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AcCu3Si2

Alexandria ALEX

Alex-ID: agm005669666 · Space group: C2/m (#12)

Basic Information

Formula
AcCu3Si2
Alex-ID
agm005669666
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.66
ų
Cell a
4.0797
Å
Cell b
6.6734
Å
Cell c
8.3943
Å
α angle
89.06
°
β angle
104.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCu3Si2
Ac
2.00 · 16.7%
Cu
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-58.1476
eV
Raw total energy
-58.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.7818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2108_spg12

Decomposition

Ac(CuSi)2 Cu

Computed at

2023-08-24 22:27:13.555965

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: agm005669666).

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 agm005669666
data_agm005669666
_cell_length_a     4.07972
_cell_length_b     6.67337
_cell_length_c     8.39428
_cell_angle_alpha  89.06413
_cell_angle_beta   104.06402
_cell_angle_gamma  90.00000
_cell_volume       221.65613
_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 0.09839 0.25655 0.19678 1.00000
  Ac2 Ac 0.90161 0.74345 0.80322 1.00000
  Cu1 Cu 0.70256 0.94316 0.40513 1.00000
  Cu2 Cu 0.10609 0.76142 0.21217 1.00000
  Cu3 Cu 0.31938 0.41540 0.63876 1.00000
  Cu4 Cu 0.68062 0.58460 0.36124 1.00000
  Cu5 Cu 0.89391 0.23858 0.78783 1.00000
  Cu6 Cu 0.29744 0.05684 0.59487 1.00000
  Si1 Si 0.55330 0.86757 0.10661 1.00000
  Si2 Si 0.44670 0.13243 0.89339 1.00000
  Si3 Si 0.24854 0.72501 0.49707 1.00000
  Si4 Si 0.75146 0.27499 0.50293 1.00000
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