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Dy2Np(BiN)2

Alexandria ALEX

Alex-ID: agm017409571 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Np(BiN)2
Alex-ID
agm017409571
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.39
ų
Cell a
6.4666
Å
Cell b
6.4666
Å
Cell c
8.0376
Å
α angle
60.83
°
β angle
119.17
°
γ angle
146.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Np(BiN)2
Dy
2.00 · 28.6%
Np
1.00 · 14.3%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-1.1176
eV/atom
Corrected total energy
-53.6381
eV
Raw total energy
-53.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
6.7423
Total magnetisation
2.5620
μB

Additional Information

Prototype ID

AB2C2D2_73_spg12

Decomposition

DyN Np2BiN2 DyBi Bi

Computed at

2025-05-20 10:05:37

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: agm017409571).

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 agm017409571
data_agm017409571
_cell_length_a     6.46662
_cell_length_b     6.46662
_cell_length_c     8.03764
_cell_angle_alpha  60.83299
_cell_angle_beta   119.16701
_cell_angle_gamma  146.32815
_cell_volume       160.38582
_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 0.80166 0.19834 0.21502 1.00000
  Dy2 Dy 0.19834 0.80166 0.78498 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.41822 0.58178 0.62220 1.00000
  Bi2 Bi 0.58178 0.41822 0.37780 1.00000
  N1 N 0.81989 0.18011 0.93879 1.00000
  N2 N 0.18011 0.81989 0.06121 1.00000
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