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Ac2Fe

Alexandria ALEX

Alex-ID: agm010203373 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Fe
Alex-ID
agm010203373
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.67
ų
Cell a
4.1401
Å
Cell b
7.4743
Å
Cell c
6.9999
Å
α angle
79.71
°
β angle
72.82
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Fe
Ac
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.1722
eV/atom
Corrected total energy
-32.3259
eV
Raw total energy
-32.3259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.2237
Total magnetisation
2.6769
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Fe Ac

Computed at

2024-03-04 17:09:52.558523

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: agm010203373).

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 agm010203373
data_agm010203373
_cell_length_a     4.14008
_cell_length_b     7.47430
_cell_length_c     6.99986
_cell_angle_alpha  79.70547
_cell_angle_beta   72.82438
_cell_angle_gamma  73.84319
_cell_volume       197.66904
_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 0.92251 0.87432 0.78122 1.00000
  Ac2 Ac 0.68699 0.40260 0.72447 1.00000
  Ac3 Ac 0.31301 0.59740 0.27553 1.00000
  Ac4 Ac 0.07749 0.12568 0.21878 1.00000
  Fe1 Fe 0.40280 0.14885 0.54492 1.00000
  Fe2 Fe 0.59720 0.85115 0.45508 1.00000
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