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Ac2FeSi2Ru

Alexandria ALEX

Alex-ID: agm044713752 · Space group: Ibam (#72)

Basic Information

Formula
Ac2FeSi2Ru
Alex-ID
agm044713752
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
274.60
ų
Cell a
8.7959
Å
Cell b
8.7959
Å
Cell c
5.9604
Å
α angle
70.18
°
β angle
109.82
°
γ angle
140.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2FeSi2Ru
Ac
4.00 · 33.3%
Fe
2.00 · 16.7%
Si
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5938
eV/atom
Corrected total energy
-80.7288
eV
Raw total energy
-80.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
9.7026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

AcSiRu AcFeSi

Computed at

2025-02-06 14:12:19

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: agm044713752).

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 agm044713752
data_agm044713752
_cell_length_a     8.79585
_cell_length_b     8.79585
_cell_length_c     5.96037
_cell_angle_alpha  70.17906
_cell_angle_beta   109.82094
_cell_angle_gamma  140.32655
_cell_volume       274.60248
_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 0.15349 0.84651 0.40553 1.00000
  Ac2 Ac 0.84651 0.15349 0.59447 1.00000
  Ac3 Ac 0.34651 0.65349 0.09828 1.00000
  Ac4 Ac 0.65349 0.34651 0.90172 1.00000
  Fe1 Fe 0.74998 0.74998 0.50000 1.00000
  Fe2 Fe 0.25002 0.25002 0.50000 1.00000
  Si1 Si 0.07210 0.92790 0.80932 1.00000
  Si2 Si 0.57211 0.42789 0.33500 1.00000
  Si3 Si 0.42789 0.57211 0.66500 1.00000
  Si4 Si 0.92790 0.07210 0.19068 1.00000
  Ru1 Ru 0.75000 0.75000 0.00000 1.00000
  Ru2 Ru 0.25000 0.25000 0.00000 1.00000
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