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DyFe5Pt

Alexandria ALEX

Alex-ID: agm002272244 · Space group: P4/mmm (#123)

Basic Information

Formula
DyFe5Pt
Alex-ID
agm002272244
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.59
ų
Cell a
4.1963
Å
Cell b
4.1963
Å
Cell c
6.3942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe5Pt
Fe
5.00 · 71.4%
Pt
1.00 · 14.3%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.6876
eV/atom
Formation energy
0.3233
eV/atom
Corrected total energy
-50.7419
eV
Raw total energy
-50.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5319
Total magnetisation
13.4266
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Fe DyPt

Computed at

2018-09-15 23:11:40

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: agm002272244).

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 agm002272244
data_agm002272244
_cell_length_a     4.19626
_cell_length_b     4.19626
_cell_length_c     6.39418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.59280
_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
  Fe1 Fe 0.00000 0.50000 0.27642 1.00000
  Fe2 Fe 0.00000 0.50000 0.72358 1.00000
  Fe3 Fe 0.50000 0.00000 0.27642 1.00000
  Fe4 Fe 0.50000 0.00000 0.72358 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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