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Dy3(ZrNp)2

Alexandria ALEX

Alex-ID: agm009594585 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(ZrNp)2
Alex-ID
agm009594585
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.91
ų
Cell a
3.5493
Å
Cell b
6.3348
Å
Cell c
9.2914
Å
α angle
77.33
°
β angle
67.59
°
γ angle
73.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ZrNp)2
Dy
3.00 · 42.9%
Zr
2.00 · 28.6%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-55.4563
eV
Raw total energy
-55.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.7993
Total magnetisation
1.2009
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Dy Zr Np

Computed at

2024-04-20 23:58:13.852920

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: agm009594585).

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 agm009594585
data_agm009594585
_cell_length_a     3.54934
_cell_length_b     6.33482
_cell_length_c     9.29140
_cell_angle_alpha  77.33353
_cell_angle_beta   67.59140
_cell_angle_gamma  73.72915
_cell_volume       183.90592
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.28522 0.25186 0.58988 1.00000
  Dy3 Dy 0.71478 0.74814 0.41012 1.00000
  Zr1 Zr 0.12306 0.21113 0.27164 1.00000
  Zr2 Zr 0.87694 0.78887 0.72836 1.00000
  Np1 Np 0.64387 0.54919 0.08177 1.00000
  Np2 Np 0.35613 0.45081 0.91823 1.00000
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