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DyPaNi2

Alexandria ALEX

Alex-ID: agm005647233 · Space group: Cmcm (#63)

Basic Information

Formula
DyPaNi2
Alex-ID
agm005647233
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.12
ų
Cell a
4.2872
Å
Cell b
6.1804
Å
Cell c
6.7010
Å
α angle
122.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaNi2
Dy
2.00 · 25.0%
Pa
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.3572
eV/atom
Corrected total energy
-54.1976
eV
Raw total energy
-54.1976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.7485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8898_spg63

Decomposition

PaNi DyNi

Computed at

2023-07-12 08:42:46.109565

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: agm005647233).

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 agm005647233
data_agm005647233
_cell_length_a     4.28721
_cell_length_b     6.18041
_cell_length_c     6.70104
_cell_angle_alpha  122.87549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.12037
_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 0.25000 0.23050 0.11477 1.00000
  Dy2 Dy 0.75000 0.76950 0.88523 1.00000
  Pa1 Pa 0.75000 0.80308 0.40192 1.00000
  Pa2 Pa 0.25000 0.19692 0.59808 1.00000
  Ni1 Ni 0.25000 0.66690 0.09959 1.00000
  Ni2 Ni 0.75000 0.33310 0.90041 1.00000
  Ni3 Ni 0.75000 0.33333 0.43237 1.00000
  Ni4 Ni 0.25000 0.66667 0.56763 1.00000
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