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DyFeSi2Pt

Alexandria ALEX

Alex-ID: agm040494084 · Space group: I-4m2 (#119)

Basic Information

Formula
DyFeSi2Pt
Alex-ID
agm040494084
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
79.71
ų
Cell a
3.9998
Å
Cell b
3.9998
Å
Cell c
5.7321
Å
α angle
69.53
°
β angle
110.47
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeSi2Pt
Dy
1.00 · 20.0%
Fe
1.00 · 20.0%
Si
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.8840
eV/atom
Corrected total energy
-34.4203
eV
Raw total energy
-34.4203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3880
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

DySiPt FeSi

Computed at

2025-04-15 21:56:16

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: agm040494084).

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 agm040494084
data_agm040494084
_cell_length_a     3.99984
_cell_length_b     3.99984
_cell_length_c     5.73211
_cell_angle_alpha  69.53250
_cell_angle_beta   110.46750
_cell_angle_gamma  89.98930
_cell_volume       79.70583
_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 0.99979 0.99979 0.00000 1.00000
  Fe1 Fe 0.74959 0.74959 0.50000 1.00000
  Si1 Si 0.62130 0.37850 0.24297 1.00000
  Si2 Si 0.37850 0.62130 0.75703 1.00000
  Pt1 Pt 0.25005 0.25005 0.50000 1.00000
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