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Dy2Np2Nb5

Alexandria ALEX

Alex-ID: agm009901982 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Np2Nb5
Alex-ID
agm009901982
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.88
ų
Cell a
5.0170
Å
Cell b
5.0147
Å
Cell c
8.5491
Å
α angle
109.18
°
β angle
103.71
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Np2Nb5
Dy
2.00 · 22.2%
Np
2.00 · 22.2%
Nb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3441
eV/atom
Formation energy
0.3441
eV/atom
Corrected total energy
-82.3406
eV
Raw total energy
-82.3406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7089
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_511_spg2

Decomposition

Dy Np Nb

Computed at

2024-04-19 09:02:30.287911

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: agm009901982).

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 agm009901982
data_agm009901982
_cell_length_a     5.01696
_cell_length_b     5.01472
_cell_length_c     8.54909
_cell_angle_alpha  109.17632
_cell_angle_beta   103.71265
_cell_angle_gamma  91.95718
_cell_volume       195.88245
_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 0.22867 0.24079 0.46982 1.00000
  Dy2 Dy 0.77133 0.75921 0.53018 1.00000
  Np1 Np 0.64204 0.48458 0.12657 1.00000
  Np2 Np 0.35796 0.51542 0.87343 1.00000
  Nb1 Nb 0.83955 0.39768 0.78860 1.00000
  Nb2 Nb 0.60887 0.05120 0.21153 1.00000
  Nb3 Nb 0.39113 0.94880 0.78847 1.00000
  Nb4 Nb 0.16045 0.60232 0.21140 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
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