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Dy2PuPaBi4

Alexandria ALEX

Alex-ID: agm004850201 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Dy2PuPaBi4
Alex-ID
agm004850201
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
256.67
ų
Cell a
4.4844
Å
Cell b
7.7745
Å
Cell c
7.7991
Å
α angle
109.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuPaBi4
Dy
2.00 · 25.0%
Pu
1.00 · 12.5%
Pa
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.5378
eV/atom
Corrected total energy
-52.8643
eV
Raw total energy
-52.8643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.6415
Total magnetisation
6.4867
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pu3PaBi5 Pa4Bi5 Pa7Bi DyBi

Computed at

2022-07-14 08:44:44.717710

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: agm004850201).

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 agm004850201
data_agm004850201
_cell_length_a     4.48443
_cell_length_b     7.77450
_cell_length_c     7.79914
_cell_angle_alpha  109.27660
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.66645
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.24863 0.25239 1.00000
  Bi2 Bi 0.50000 0.75137 0.74761 1.00000
  Bi3 Bi 0.00000 0.24648 0.74752 1.00000
  Bi4 Bi 0.00000 0.75352 0.25248 1.00000
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