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Dy2Si2IrPt

Alexandria ALEX

Alex-ID: agm059374698 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy2Si2IrPt
Alex-ID
agm059374698
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
221.94
ų
Cell a
4.2900
Å
Cell b
6.9686
Å
Cell c
7.4239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Si2IrPt
Dy
4.00 · 33.3%
Si
4.00 · 33.3%
Ir
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.1093
eV/atom
Corrected total energy
-83.3167
eV
Raw total energy
-83.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

DySiPt DySiIr

Computed at

2024-08-04 20:27:04.153711

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: agm059374698).

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 agm059374698
data_agm059374698
_cell_length_a     4.28997
_cell_length_b     6.96857
_cell_length_c     7.42387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.93625
_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 0.50700 0.05228 1.00000
  Dy2 Dy 0.00000 0.00700 0.94772 1.00000
  Dy3 Dy 0.50000 0.49301 0.44786 1.00000
  Dy4 Dy 0.50000 0.99301 0.55214 1.00000
  Si1 Si 0.00000 0.18308 0.34408 1.00000
  Si2 Si 0.00000 0.68308 0.65592 1.00000
  Si3 Si 0.50000 0.81217 0.16789 1.00000
  Si4 Si 0.50000 0.31217 0.83211 1.00000
  Ir1 Ir 0.00000 0.80726 0.33532 1.00000
  Ir2 Ir 0.00000 0.30726 0.66468 1.00000
  Pt1 Pt 0.50000 0.19748 0.16219 1.00000
  Pt2 Pt 0.50000 0.69748 0.83781 1.00000
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