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Dy(MnSn)6

Alexandria ALEX

Alex-ID: agm024001117 · Space group: Immm (#71)

Basic Information

Formula
Dy(MnSn)6
Alex-ID
agm024001117
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.92
ų
Cell a
7.0576
Å
Cell b
7.0576
Å
Cell c
7.0576
Å
α angle
134.52
°
β angle
100.84
°
γ angle
96.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(MnSn)6
Dy
1.00 · 7.7%
Mn
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-85.2560
eV
Raw total energy
-85.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.3395
Total magnetisation
13.1513
μB

Additional Information

Prototype ID

AB6C6_65_spg71

Decomposition

Dy2Sn5 MnSn Mn

Computed at

2025-01-15 03:04:34

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: agm024001117).

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 agm024001117
data_agm024001117
_cell_length_a     7.05763
_cell_length_b     7.05763
_cell_length_c     7.05763
_cell_angle_alpha  134.52348
_cell_angle_beta   100.84269
_cell_angle_gamma  96.35483
_cell_volume       230.91769
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Mn5 Mn 0.75056 0.50000 0.25056 1.00000
  Mn6 Mn 0.24944 0.50000 0.74944 1.00000
  Sn1 Sn 0.66361 0.66361 0.00000 1.00000
  Sn2 Sn 0.33639 0.33639 0.00000 1.00000
  Sn3 Sn 0.33260 0.00000 0.33260 1.00000
  Sn4 Sn 0.66740 0.00000 0.66740 1.00000
  Sn5 Sn 0.16797 0.66797 0.50000 1.00000
  Sn6 Sn 0.83203 0.33203 0.50000 1.00000
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