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Ac5In3Fe

Alexandria ALEX

Alex-ID: agm072162240 · Space group: Cm (#8)

Basic Information

Formula
Ac5In3Fe
Alex-ID
agm072162240
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.02
ų
Cell a
5.5427
Å
Cell b
5.5528
Å
Cell c
10.6819
Å
α angle
104.33
°
β angle
104.96
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5In3Fe
Ac
5.00 · 55.6%
In
3.00 · 33.3%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-38.4014
eV
Raw total energy
-38.4014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.0852
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1351_spg8

Decomposition

Ac5In3 Fe

Computed at

2024-09-24 08:16:48.990903

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: agm072162240).

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 agm072162240
data_agm072162240
_cell_length_a     5.54266
_cell_length_b     5.55275
_cell_length_c     10.68193
_cell_angle_alpha  104.32574
_cell_angle_beta   104.95722
_cell_angle_gamma  90.02059
_cell_volume       307.01772
_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 0.17435 0.68147 0.49447 1.00000
  Ac2 Ac 0.30808 0.30868 0.76311 1.00000
  Ac3 Ac 0.96295 0.47520 0.06995 1.00000
  Ac4 Ac 0.80768 0.81516 0.76343 1.00000
  Ac5 Ac 0.47443 0.98047 0.09442 1.00000
  In1 In 0.57789 0.57906 0.30059 1.00000
  In2 In 0.67969 0.18389 0.50527 1.00000
  In3 In 0.07754 0.08870 0.30109 1.00000
  Fe1 Fe 0.32501 0.81618 0.80106 1.00000
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