Navigation

HEAS Data Platform · Materials Science Database

AcCo5Si3

Alexandria ALEX

Alex-ID: agm047953834 · Space group: Cmcm (#63)

Basic Information

Formula
AcCo5Si3
Alex-ID
agm047953834
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.44
ų
Cell a
6.2250
Å
Cell b
6.2250
Å
Cell c
11.5302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCo5Si3
Ac
2.00 · 11.1%
Co
10.00 · 55.6%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-120.9847
eV
Raw total energy
-120.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.7539
Total magnetisation
2.8888
μB

Additional Information

Prototype ID

AB3C5_357_spg63

Decomposition

Ac(CoSi)2 Co2Si AcCo9Si4

Computed at

2024-12-12 02:35:51

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: agm047953834).

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 agm047953834
data_agm047953834
_cell_length_a     6.22499
_cell_length_b     6.22499
_cell_length_c     11.53021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.65966
_cell_volume       258.44381
_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 0.67453 0.32547 0.75000 1.00000
  Ac2 Ac 0.32547 0.67453 0.25000 1.00000
  Co1 Co 0.69249 0.30751 0.43605 1.00000
  Co2 Co 0.30751 0.69249 0.93605 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  Co5 Co 0.04762 0.95238 0.14643 1.00000
  Co6 Co 0.95238 0.04762 0.85357 1.00000
  Co7 Co 0.95238 0.04762 0.64643 1.00000
  Co8 Co 0.69249 0.30751 0.06395 1.00000
  Co9 Co 0.30751 0.69249 0.56395 1.00000
  Co10 Co 0.04762 0.95238 0.35357 1.00000
  Si1 Si 0.11934 0.88066 0.96678 1.00000
  Si2 Si 0.60106 0.39894 0.25000 1.00000
  Si3 Si 0.11934 0.88066 0.53322 1.00000
  Si4 Si 0.88066 0.11934 0.46678 1.00000
  Si5 Si 0.39894 0.60106 0.75000 1.00000
  Si6 Si 0.88066 0.11934 0.03322 1.00000
Get direct link