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Dy3Mn7Si2

Alexandria ALEX

Alex-ID: agm024386650 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Mn7Si2
Alex-ID
agm024386650
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.50
ų
Cell a
8.3494
Å
Cell b
8.3494
Å
Cell c
8.3494
Å
α angle
37.18
°
β angle
37.18
°
γ angle
37.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mn7Si2
Dy
3.00 · 25.0%
Mn
7.00 · 58.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-91.3724
eV
Raw total energy
-91.3724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7467
Total magnetisation
10.4295
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Dy(Mn2Si)2 Dy5Si3 Mn

Computed at

2025-05-17 12:36:38

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: agm024386650).

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 agm024386650
data_agm024386650
_cell_length_a     8.34943
_cell_length_b     8.34943
_cell_length_c     8.34943
_cell_angle_alpha  37.17690
_cell_angle_beta   37.17690
_cell_angle_gamma  37.17690
_cell_volume       190.50119
_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
  Dy2 Dy 0.14038 0.14038 0.14038 1.00000
  Dy3 Dy 0.85962 0.85962 0.85962 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.08275 0.57966 0.57966 1.00000
  Mn3 Mn 0.57966 0.57966 0.08275 1.00000
  Mn4 Mn 0.57966 0.08275 0.57966 1.00000
  Mn5 Mn 0.91725 0.42034 0.42034 1.00000
  Mn6 Mn 0.42034 0.91725 0.42034 1.00000
  Mn7 Mn 0.42034 0.42034 0.91725 1.00000
  Si1 Si 0.33303 0.33303 0.33303 1.00000
  Si2 Si 0.66697 0.66697 0.66697 1.00000
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