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Y3Mn7Fe2

Alexandria ALEX

Alex-ID: agm024257557 · Space group: R-3m (#166)

Basic Information

Formula
Y3Mn7Fe2
Alex-ID
agm024257557
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.94
ų
Cell a
8.8252
Å
Cell b
8.8252
Å
Cell c
8.8252
Å
α angle
32.65
°
β angle
32.65
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mn7Fe2
Y
3.00 · 25.0%
Mn
7.00 · 58.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.1193
eV/atom
Corrected total energy
-99.0701
eV
Raw total energy
-99.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7918
Total magnetisation
6.4356
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Y Mn YFe2

Computed at

2025-05-17 02:10:09

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: agm024257557).

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 agm024257557
data_agm024257557
_cell_length_a     8.82519
_cell_length_b     8.82519
_cell_length_c     8.82519
_cell_angle_alpha  32.65050
_cell_angle_beta   32.65050
_cell_angle_gamma  32.65050
_cell_volume       177.94263
_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
  Y2 Y 0.14186 0.14186 0.14186 1.00000
  Y3 Y 0.85814 0.85814 0.85814 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.07668 0.58182 0.58182 1.00000
  Mn3 Mn 0.58182 0.58182 0.07668 1.00000
  Mn4 Mn 0.58182 0.07668 0.58182 1.00000
  Mn5 Mn 0.92332 0.41818 0.41818 1.00000
  Mn6 Mn 0.41818 0.92332 0.41818 1.00000
  Mn7 Mn 0.41818 0.41818 0.92332 1.00000
  Fe1 Fe 0.33437 0.33437 0.33437 1.00000
  Fe2 Fe 0.66563 0.66563 0.66563 1.00000
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