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NdZr5Nb6

Alexandria ALEX

Alex-ID: agm065008587 · Space group: Immm (#71)

Basic Information

Formula
NdZr5Nb6
Alex-ID
agm065008587
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.32
ų
Cell a
8.5818
Å
Cell b
8.5818
Å
Cell c
8.5818
Å
α angle
146.37
°
β angle
132.36
°
γ angle
59.57
°

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
0.1915
eV/atom
Formation energy
0.1873
eV/atom
Corrected total energy
-105.6843
eV
Raw total energy
-105.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ZrNb17 Nd Zr

Computed at

2024-10-23 01:29:09.610053

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: agm065008587).

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 agm065008587
data_agm065008587
_cell_length_a     8.58178
_cell_length_b     8.58178
_cell_length_c     8.58178
_cell_angle_alpha  146.37272
_cell_angle_beta   132.35979
_cell_angle_gamma  59.57290
_cell_volume       256.31785
_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 0.83936 0.33936 0.50000 1.00000
  Zr2 Zr 0.67378 0.67378 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Zr4 Zr 0.32622 0.32622 0.00000 1.00000
  Zr5 Zr 0.16064 0.66064 0.50000 1.00000
  Nb1 Nb 0.45297 0.17646 0.27651 1.00000
  Nb2 Nb 0.89996 0.17646 0.72349 1.00000
  Nb3 Nb 0.29493 0.50000 0.79493 1.00000
  Nb4 Nb 0.70507 0.50000 0.20507 1.00000
  Nb5 Nb 0.10004 0.82354 0.27651 1.00000
  Nb6 Nb 0.54703 0.82354 0.72349 1.00000
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