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Dy5Fe6Sn11

Alexandria ALEX

Alex-ID: agm008607973 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy5Fe6Sn11
Alex-ID
agm008607973
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
469.50
ų
Cell a
10.4777
Å
Cell b
10.4777
Å
Cell c
4.2877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Fe6Sn11
Dy
5.00 · 22.7%
Fe
6.00 · 27.3%
Sn
11.00 · 50.0%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-123.3893
eV
Raw total energy
-123.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
18.2549
Total magnetisation
3.5411
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Dy2Sn5 DySn2 Fe

Computed at

2024-07-09 10:47:57.639564

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: agm008607973).

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 agm008607973
data_agm008607973
_cell_length_a     10.47766
_cell_length_b     10.47766
_cell_length_c     4.28770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.10626
_cell_volume       469.50133
_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
  Dy1 Dy 0.02427 0.69532 0.00000 1.00000
  Dy2 Dy 0.30468 0.97573 0.00000 1.00000
  Dy3 Dy 0.69532 0.02427 0.00000 1.00000
  Dy4 Dy 0.97573 0.30468 0.00000 1.00000
  Dy5 Dy 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.91021 0.08979 0.50000 1.00000
  Fe2 Fe 0.56668 0.26842 0.00000 1.00000
  Fe3 Fe 0.43332 0.73158 0.00000 1.00000
  Fe4 Fe 0.08979 0.91021 0.50000 1.00000
  Fe5 Fe 0.73158 0.43332 0.00000 1.00000
  Fe6 Fe 0.26842 0.56668 0.00000 1.00000
  Sn1 Sn 0.32740 0.32740 0.00000 1.00000
  Sn2 Sn 0.67260 0.67260 0.00000 1.00000
  Sn3 Sn 0.73958 0.26042 0.50000 1.00000
  Sn4 Sn 0.85292 0.52871 0.50000 1.00000
  Sn5 Sn 0.16115 0.16115 0.50000 1.00000
  Sn6 Sn 0.83885 0.83885 0.50000 1.00000
  Sn7 Sn 0.14708 0.47129 0.50000 1.00000
  Sn8 Sn 0.26042 0.73958 0.50000 1.00000
  Sn9 Sn 0.52871 0.85292 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.47129 0.14708 0.50000 1.00000
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