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AcFe3Si2

Alexandria ALEX

Alex-ID: agm005807147 · Space group: C2/m (#12)

Basic Information

Formula
AcFe3Si2
Alex-ID
agm005807147
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.20
ų
Cell a
3.9096
Å
Cell b
7.8193
Å
Cell c
7.3854
Å
α angle
113.51
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFe3Si2
Ac
2.00 · 16.7%
Fe
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.3770
eV/atom
Corrected total energy
-85.2093
eV
Raw total energy
-85.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.2868
Total magnetisation
4.3172
μB

Additional Information

Prototype ID

AB2C3_1025_spg12

Decomposition

Ac(Fe2Si)2 Ac(FeSi)2

Computed at

2023-08-24 22:18:53.537091

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: agm005807147).

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 agm005807147
data_agm005807147
_cell_length_a     3.90958
_cell_length_b     7.81933
_cell_length_c     7.38545
_cell_angle_alpha  113.50711
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47719
_cell_volume       199.19620
_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 0.85108 0.70216 0.93842 1.00000
  Ac2 Ac 0.14892 0.29784 0.06158 1.00000
  Fe1 Fe 0.31098 0.62197 0.53992 1.00000
  Fe2 Fe 0.96192 0.92385 0.60979 1.00000
  Fe3 Fe 0.58038 0.16075 0.62724 1.00000
  Fe4 Fe 0.41962 0.83925 0.37276 1.00000
  Fe5 Fe 0.03808 0.07615 0.39021 1.00000
  Fe6 Fe 0.68902 0.37803 0.46008 1.00000
  Si1 Si 0.47467 0.94935 0.78728 1.00000
  Si2 Si 0.52533 0.05065 0.21272 1.00000
  Si3 Si 0.81550 0.63100 0.34656 1.00000
  Si4 Si 0.18450 0.36900 0.65344 1.00000
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