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Dy2Mn3Si4Os

Alexandria ALEX

Alex-ID: agm035606607 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy2Mn3Si4Os
Alex-ID
agm035606607
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
159.88
ų
Cell a
3.9429
Å
Cell b
3.9429
Å
Cell c
10.2837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mn3Si4Os
Dy
2.00 · 20.0%
Mn
3.00 · 30.0%
Si
4.00 · 40.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.6604
eV/atom
Corrected total energy
-76.2417
eV
Raw total energy
-76.2417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
3.4615
Total magnetisation
5.9838
μB

Additional Information

Prototype ID

AB2C3D4_78_spg6

Decomposition

DyMnSi2Os Dy(MnSi)2

Computed at

2024-12-09 16:43:54

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: agm035606607).

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 agm035606607
data_agm035606607
_cell_length_a     3.94293
_cell_length_b     3.94293
_cell_length_c     10.28372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.87776
_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 0.50000 0.74668 1.00000
  Dy2 Dy 0.50000 0.00000 0.25332 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.86752 1.00000
  Si2 Si 0.00000 0.50000 0.37201 1.00000
  Si3 Si 0.00000 0.50000 0.13248 1.00000
  Si4 Si 0.50000 0.00000 0.62799 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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