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Dy2Zr2Np5

Alexandria ALEX

Alex-ID: agm009481982 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Zr2Np5
Alex-ID
agm009481982
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
212.21
ų
Cell a
3.4478
Å
Cell b
6.8945
Å
Cell c
9.9451
Å
α angle
101.93
°
β angle
86.30
°
γ angle
113.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zr2Np5
Dy
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
0.2430
eV/atom
Corrected total energy
-88.8205
eV
Raw total energy
-88.8205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
18.2584
Total magnetisation
-0.7638
μB

Additional Information

Prototype ID

A2B2C5_1260_spg12

Decomposition

Dy Zr Np

Computed at

2024-03-19 19:27:44

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: agm009481982).

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 agm009481982
data_agm009481982
_cell_length_a     3.44777
_cell_length_b     6.89453
_cell_length_c     9.94506
_cell_angle_alpha  101.92795
_cell_angle_beta   86.29977
_cell_angle_gamma  113.41223
_cell_volume       212.21378
_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 0.47351 0.91898 0.26277 1.00000
  Dy2 Dy 0.52649 0.08102 0.73723 1.00000
  Zr1 Zr 0.11324 0.29545 0.49641 1.00000
  Zr2 Zr 0.88676 0.70455 0.50359 1.00000
  Np1 Np 0.48339 0.57209 0.77186 1.00000
  Np2 Np 0.51661 0.42791 0.22814 1.00000
  Np3 Np 0.99419 0.35549 0.05431 1.00000
  Np4 Np 0.00581 0.64451 0.94569 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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