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Y2Mn(Al4Fe)3

Alexandria ALEX

Alex-ID: agm004498652 · Space group: R-3m (#166)

Basic Information

Formula
Y2Mn(Al4Fe)3
Alex-ID
agm004498652
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.85
ų
Cell a
7.6044
Å
Cell b
7.6044
Å
Cell c
7.6044
Å
α angle
69.89
°
β angle
69.89
°
γ angle
69.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn(Al4Fe)3
Y
2.00 · 11.1%
Mn
1.00 · 5.6%
Al
12.00 · 66.7%
Fe
3.00 · 16.7%

Energy & Stability

Energy above hull
0.6876
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-87.4409
eV
Raw total energy
-87.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8689
Total magnetisation
6.8592
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

Y(Al2Fe)4 Al13Fe4 YAl2 Mn4Al11

Computed at

2022-06-18 07:59:39.857253

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: agm004498652).

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 agm004498652
data_agm004498652
_cell_length_a     7.60437
_cell_length_b     7.60437
_cell_length_c     7.60437
_cell_angle_alpha  69.89136
_cell_angle_beta   69.89136
_cell_angle_gamma  69.89136
_cell_volume       374.85225
_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
  Y1 Y 0.59761 0.59761 0.59761 1.00000
  Y2 Y 0.40239 0.40239 0.40239 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.26677 0.26677 0.87020 1.00000
  Al2 Al 0.86225 0.86225 0.37209 1.00000
  Al3 Al 0.37209 0.86225 0.86225 1.00000
  Al4 Al 0.87020 0.26677 0.26677 1.00000
  Al5 Al 0.86225 0.37209 0.86225 1.00000
  Al6 Al 0.26677 0.87020 0.26677 1.00000
  Al7 Al 0.73323 0.73323 0.12980 1.00000
  Al8 Al 0.13775 0.13775 0.62791 1.00000
  Al9 Al 0.62791 0.13775 0.13775 1.00000
  Al10 Al 0.12980 0.73323 0.73323 1.00000
  Al11 Al 0.13775 0.62791 0.13775 1.00000
  Al12 Al 0.73323 0.12980 0.73323 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
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