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Y4Mn8Fe

Alexandria ALEX

Alex-ID: agm005516396 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Mn8Fe
Alex-ID
agm005516396
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.42
ų
Cell a
6.8834
Å
Cell b
6.8834
Å
Cell c
6.8834
Å
α angle
118.87
°
β angle
118.87
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Mn8Fe
Y
4.00 · 30.8%
Mn
8.00 · 61.5%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3783
eV/atom
Formation energy
0.3709
eV/atom
Corrected total energy
-102.8498
eV
Raw total energy
-102.8498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.5635
Total magnetisation
6.1358
μB

Additional Information

Prototype ID

AB4C8_66_spg139

Decomposition

Y Mn YFe2

Computed at

2023-05-31 00:02:58

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: agm005516396).

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 agm005516396
data_agm005516396
_cell_length_a     6.88337
_cell_length_b     6.88337
_cell_length_c     6.88337
_cell_angle_alpha  118.86512
_cell_angle_beta   118.86512
_cell_angle_gamma  91.97717
_cell_volume       234.42072
_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 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.67758 0.67758 1.00000
  Mn2 Mn 1.00000 0.32242 0.32242 1.00000
  Mn3 Mn 0.67758 0.00000 0.67758 1.00000
  Mn4 Mn 0.32242 1.00000 0.32242 1.00000
  Mn5 Mn 0.50000 0.72444 0.22444 1.00000
  Mn6 Mn 0.50000 0.27556 0.77556 1.00000
  Mn7 Mn 0.72444 0.50000 0.22444 1.00000
  Mn8 Mn 0.27556 0.50000 0.77556 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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