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DyNb9

Alexandria ALEX

Alex-ID: agm044320409 · Space group: P-1 (#2)

Basic Information

Formula
DyNb9
Alex-ID
agm044320409
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.56
ų
Cell a
5.5696
Å
Cell b
5.6268
Å
Cell c
6.7665
Å
α angle
70.86
°
β angle
72.03
°
γ angle
84.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNb9
Dy
1.00 · 10.0%
Nb
9.00 · 90.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.1068
eV/atom
Corrected total energy
-94.1632
eV
Raw total energy
-94.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
15.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_52_spg12

Decomposition

Nb Dy

Computed at

2024-10-14 18:36:11.885616

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: agm044320409).

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 agm044320409
data_agm044320409
_cell_length_a     5.56956
_cell_length_b     5.62681
_cell_length_c     6.76648
_cell_angle_alpha  70.86383
_cell_angle_beta   72.02842
_cell_angle_gamma  84.16622
_cell_volume       190.56149
_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
  Nb1 Nb 0.79929 0.40976 0.20569 1.00000
  Nb2 Nb 0.20071 0.59024 0.79431 1.00000
  Nb3 Nb 0.20647 0.58076 0.31243 1.00000
  Nb4 Nb 0.79353 0.41924 0.68757 1.00000
  Nb5 Nb 0.58374 0.79646 0.41238 1.00000
  Nb6 Nb 0.41626 0.20354 0.58762 1.00000
  Nb7 Nb 0.41221 0.20600 0.10316 1.00000
  Nb8 Nb 0.58779 0.79400 0.89684 1.00000
  Nb9 Nb 0.00000 0.00000 0.50000 1.00000
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