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Dy(Zr2Nb)6

Alexandria ALEX

Alex-ID: agm065474580 · Space group: P-1 (#2)

Basic Information

Formula
Dy(Zr2Nb)6
Alex-ID
agm065474580
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
415.89
ų
Cell a
7.5804
Å
Cell b
7.8403
Å
Cell c
7.9838
Å
α angle
113.31
°
β angle
84.55
°
γ angle
107.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Zr2Nb)6
Dy
1.00 · 5.3%
Zr
12.00 · 63.2%
Nb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-166.1310
eV
Raw total energy
-166.1310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_259_spg148

Decomposition

ZrNb17 Dy Zr

Computed at

2024-10-23 01:22:48.099810

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: agm065474580).

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 agm065474580
data_agm065474580
_cell_length_a     7.58041
_cell_length_b     7.84035
_cell_length_c     7.98375
_cell_angle_alpha  113.30988
_cell_angle_beta   84.55124
_cell_angle_gamma  107.31243
_cell_volume       415.88671
_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 0.50000 0.00000 1.00000
  Zr1 Zr 0.67907 0.00046 0.40982 1.00000
  Zr2 Zr 0.52850 0.71619 0.62917 1.00000
  Zr3 Zr 0.79561 0.82751 0.95437 1.00000
  Zr4 Zr 0.32093 0.99954 0.59018 1.00000
  Zr5 Zr 0.47150 0.28381 0.37083 1.00000
  Zr6 Zr 0.20439 0.17249 0.04563 1.00000
  Zr7 Zr 0.59860 0.56942 0.18231 1.00000
  Zr8 Zr 0.60093 0.15236 0.91580 1.00000
  Zr9 Zr 0.05234 0.93787 0.29416 1.00000
  Zr10 Zr 0.40140 0.43058 0.81769 1.00000
  Zr11 Zr 0.39907 0.84764 0.08420 1.00000
  Zr12 Zr 0.94766 0.06213 0.70584 1.00000
  Nb1 Nb 0.10231 0.35450 0.52833 1.00000
  Nb2 Nb 0.86273 0.25784 0.24047 1.00000
  Nb3 Nb 0.23574 0.59092 0.33621 1.00000
  Nb4 Nb 0.89769 0.64550 0.47167 1.00000
  Nb5 Nb 0.13727 0.74216 0.75953 1.00000
  Nb6 Nb 0.76426 0.40908 0.66379 1.00000
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