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NdZr5Nb6

Alexandria ALEX

Alex-ID: agm068058008 · Space group: P-1 (#2)

Basic Information

Formula
NdZr5Nb6
Alex-ID
agm068058008
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.48
ų
Cell a
5.7379
Å
Cell b
6.0022
Å
Cell c
7.7907
Å
α angle
105.14
°
β angle
97.94
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr5Nb6
Nd
1.00 · 8.3%
Zr
5.00 · 41.7%
Nb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.1971
eV/atom
Corrected total energy
-105.5663
eV
Raw total energy
-105.5663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

ZrNb17 Nd Zr

Computed at

2024-10-15 09:36:19.054601

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: agm068058008).

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 agm068058008
data_agm068058008
_cell_length_a     5.73791
_cell_length_b     6.00216
_cell_length_c     7.79072
_cell_angle_alpha  105.13971
_cell_angle_beta   97.94449
_cell_angle_gamma  99.79142
_cell_volume       250.47797
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.66122 0.49482 0.66734 1.00000
  Zr2 Zr 0.33562 0.00186 0.33903 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66438 0.99814 0.66097 1.00000
  Zr5 Zr 0.33878 0.50518 0.33266 1.00000
  Nb1 Nb 0.83730 0.74464 0.34077 1.00000
  Nb2 Nb 0.83809 0.25721 0.34976 1.00000
  Nb3 Nb 0.50459 0.26903 0.99714 1.00000
  Nb4 Nb 0.49541 0.73097 0.00286 1.00000
  Nb5 Nb 0.16191 0.74279 0.65024 1.00000
  Nb6 Nb 0.16270 0.25536 0.65923 1.00000
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