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Ac2FeCoSi2

Alexandria ALEX

Alex-ID: agm060178030 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ac2FeCoSi2
Alex-ID
agm060178030
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
266.56
ų
Cell a
8.9785
Å
Cell b
8.9785
Å
Cell c
8.9785
Å
α angle
142.40
°
β angle
142.58
°
γ angle
54.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2FeCoSi2
Ac
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
2.00 · 16.7%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5352
eV/atom
Corrected total energy
-75.7216
eV
Raw total energy
-75.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.9148
Total magnetisation
0.1932
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Ac2FeCoSi2

Computed at

2024-09-25 04:30:47.739942

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: agm060178030).

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 agm060178030
data_agm060178030
_cell_length_a     8.97852
_cell_length_b     8.97852
_cell_length_c     8.97852
_cell_angle_alpha  142.39885
_cell_angle_beta   142.58187
_cell_angle_gamma  54.09098
_cell_volume       266.55671
_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 0.40142 0.15104 0.25038 1.00000
  Ac2 Ac 0.59858 0.84896 0.74962 1.00000
  Ac3 Ac 0.09933 0.34896 0.75038 1.00000
  Ac4 Ac 0.90067 0.65104 0.24962 1.00000
  Fe1 Fe 0.00000 0.25000 0.25000 1.00000
  Fe2 Fe 0.00000 0.75000 0.75000 1.00000
  Co1 Co 0.50000 0.25000 0.75000 1.00000
  Co2 Co 0.50000 0.75000 0.25000 1.00000
  Si1 Si 0.82194 0.06933 0.75262 1.00000
  Si2 Si 0.31671 0.56933 0.74738 1.00000
  Si3 Si 0.68329 0.43067 0.25262 1.00000
  Si4 Si 0.17806 0.93067 0.24738 1.00000
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