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YMn3(Al2Fe)3

Alexandria ALEX

Alex-ID: agm020575883 · Space group: P-1 (#2)

Basic Information

Formula
YMn3(Al2Fe)3
Alex-ID
agm020575883
Elements
4
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.61
ų
Cell a
5.0062
Å
Cell b
6.5916
Å
Cell c
6.5912
Å
α angle
80.61
°
β angle
67.88
°
γ angle
67.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn3(Al2Fe)3
Y
1.00 · 7.7%
Mn
3.00 · 23.1%
Al
6.00 · 46.2%
Fe
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-85.9825
eV
Raw total energy
-85.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.3666
Total magnetisation
10.4326
μB

Additional Information

Prototype ID

AB3C3D6_11_spg2

Decomposition

Y(Al2Fe)4 Y(AlFe)6 YAl2 Mn2Al

Computed at

2025-02-26 16:14:00

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: agm020575883).

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 agm020575883
data_agm020575883
_cell_length_a     5.00618
_cell_length_b     6.59160
_cell_length_c     6.59119
_cell_angle_alpha  80.61245
_cell_angle_beta   67.88426
_cell_angle_gamma  67.88343
_cell_volume       186.61409
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.49753 0.23706 0.76443 1.00000
  Mn2 Mn 0.50247 0.76294 0.23557 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.30505 0.19561 0.19761 1.00000
  Al2 Al 0.69495 0.80439 0.80239 1.00000
  Al3 Al 0.00143 0.66403 0.33720 1.00000
  Al4 Al 0.99857 0.33597 0.66280 1.00000
  Al5 Al 0.34519 0.65463 0.65279 1.00000
  Al6 Al 0.65481 0.34537 0.34721 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
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