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DyPa3Fe2

Alexandria ALEX

Alex-ID: agm071640239 · Space group: P6/mmm (#191)

Basic Information

Formula
DyPa3Fe2
Alex-ID
agm071640239
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
138.53
ų
Cell a
6.6846
Å
Cell b
6.6846
Å
Cell c
3.5799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPa3Fe2
Dy
1.00 · 16.7%
Pa
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-50.3823
eV
Raw total energy
-50.3823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Pa2Fe PaFe Dy

Computed at

2025-04-13 18:55:21

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: agm071640239).

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 agm071640239
data_agm071640239
_cell_length_a     6.68463
_cell_length_b     6.68463
_cell_length_c     3.57991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.53461
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.00000 1.00000
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