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Sm(Y2Fe)4

Alexandria ALEX

Alex-ID: agm098066979 · Space group: Pm (#6)

Basic Information

Formula
Sm(Y2Fe)4
Alex-ID
agm098066979
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
339.05
ų
Cell a
3.8254
Å
Cell b
10.4333
Å
Cell c
9.7309
Å
α angle
60.81
°
β angle
90.09
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y2Fe)4
Sm
1.00 · 7.7%
Y
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-88.6424
eV
Raw total energy
-88.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.1673
Total magnetisation
3.4837
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

Sm2Y7 SmY8 YFe2

Computed at

2025-06-15 06:40:19

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: agm098066979).

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 agm098066979
data_agm098066979
_cell_length_a     3.82542
_cell_length_b     10.43332
_cell_length_c     9.73090
_cell_angle_alpha  60.80728
_cell_angle_beta   90.08685
_cell_angle_gamma  89.95150
_cell_volume       339.04737
_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
  Sm1 Sm 0.73300 0.02200 0.06566 1.00000
  Y1 Y 0.73371 0.33307 0.12522 1.00000
  Y2 Y 0.73028 0.64569 0.16319 1.00000
  Y3 Y 0.72994 0.64010 0.78380 1.00000
  Y4 Y 0.72666 0.00887 0.46589 1.00000
  Y5 Y 0.23014 0.70700 0.43703 1.00000
  Y6 Y 0.23114 0.33337 0.43511 1.00000
  Y7 Y 0.23176 0.34254 0.79954 1.00000
  Y8 Y 0.23065 0.93870 0.81427 1.00000
  Fe1 Fe 0.73166 0.19958 0.70281 1.00000
  Fe2 Fe 0.23140 0.54622 0.03499 1.00000
  Fe3 Fe 0.73117 0.45750 0.54800 1.00000
  Fe4 Fe 0.22849 0.82536 0.62450 1.00000
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