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Dy2NpRu2

Alexandria ALEX

Alex-ID: agm013980908 · Space group: Immm (#71)

Basic Information

Formula
Dy2NpRu2
Alex-ID
agm013980908
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
111.30
ų
Cell a
5.8376
Å
Cell b
5.8376
Å
Cell c
5.8376
Å
α angle
138.37
°
β angle
120.35
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2NpRu2
Dy
2.00 · 40.0%
Np
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3387
eV/atom
Corrected total energy
-42.3933
eV
Raw total energy
-42.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
7.6093
Total magnetisation
3.0476
μB

Additional Information

Prototype ID

AB2C2_403_spg12

Decomposition

Dy2NpRu3 Dy5Ru2 Np

Computed at

2025-04-15 21:36:38

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: agm013980908).

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 agm013980908
data_agm013980908
_cell_length_a     5.83763
_cell_length_b     5.83763
_cell_length_c     5.83763
_cell_angle_alpha  138.37405
_cell_angle_beta   120.34847
_cell_angle_gamma  75.35939
_cell_volume       111.29622
_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 0.80521 0.80521 0.00000 1.00000
  Dy2 Dy 0.19479 0.19479 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.24596 0.50000 0.74596 1.00000
  Ru2 Ru 0.75404 0.50000 0.25404 1.00000
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