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Ac3Co7Si2

Alexandria ALEX

Alex-ID: agm024742845 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Co7Si2
Alex-ID
agm024742845
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.65
ų
Cell a
8.2481
Å
Cell b
8.2481
Å
Cell c
8.2481
Å
α angle
38.87
°
β angle
38.87
°
γ angle
38.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Co7Si2
Ac
3.00 · 25.0%
Co
7.00 · 58.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.1732
eV/atom
Corrected total energy
-75.1161
eV
Raw total energy
-75.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
11.9754
Total magnetisation
1.7495
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

AcCo AcCoSi Co

Computed at

2025-05-17 12:22:19

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: agm024742845).

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 agm024742845
data_agm024742845
_cell_length_a     8.24805
_cell_length_b     8.24805
_cell_length_c     8.24805
_cell_angle_alpha  38.86564
_cell_angle_beta   38.86564
_cell_angle_gamma  38.86564
_cell_volume       198.64572
_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 0.14467 0.14467 0.14467 1.00000
  Ac3 Ac 0.85533 0.85533 0.85533 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.09676 0.56291 0.56291 1.00000
  Co3 Co 0.56291 0.56291 0.09676 1.00000
  Co4 Co 0.56291 0.09676 0.56291 1.00000
  Co5 Co 0.90324 0.43709 0.43709 1.00000
  Co6 Co 0.43709 0.90324 0.43709 1.00000
  Co7 Co 0.43709 0.43709 0.90324 1.00000
  Si1 Si 0.32824 0.32824 0.32824 1.00000
  Si2 Si 0.67176 0.67176 0.67176 1.00000
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