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Nb(Al2Zn5)2

Alexandria ALEX

Alex-ID: agm005999962 · Space group: Immm (#71)

Basic Information

Formula
Nb(Al2Zn5)2
Alex-ID
agm005999962
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.24
ų
Cell a
6.7445
Å
Cell b
6.9942
Å
Cell c
6.9944
Å
α angle
76.63
°
β angle
61.18
°
γ angle
61.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(Al2Zn5)2
Nb
1.00 · 6.7%
Al
4.00 · 26.7%
Zn
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-37.0167
eV
Raw total energy
-37.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Al3Zn4 NbAl3 Zn

Computed at

2023-08-08 03:25:52.619651

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: agm005999962).

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 agm005999962
data_agm005999962
_cell_length_a     6.74447
_cell_length_b     6.99420
_cell_length_c     6.99444
_cell_angle_alpha  76.62923
_cell_angle_beta   61.17536
_cell_angle_gamma  61.17423
_cell_volume       253.24478
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.22537 0.99464 0.55461 1.00000
  Al2 Al 0.77453 0.44530 0.00563 1.00000
  Al3 Al 0.22547 0.55470 0.99437 1.00000
  Al4 Al 0.77463 0.00536 0.44539 1.00000
  Zn1 Zn 0.28088 0.50000 0.50000 1.00000
  Zn2 Zn 0.69897 0.21397 0.78616 1.00000
  Zn3 Zn 0.08977 0.21756 0.21755 1.00000
  Zn4 Zn 0.52488 0.78244 0.78245 1.00000
  Zn5 Zn 0.69910 0.78603 0.21384 1.00000
  Zn6 Zn 0.30103 0.78603 0.21384 1.00000
  Zn7 Zn 0.71912 0.50000 0.50000 1.00000
  Zn8 Zn 0.30090 0.21397 0.78616 1.00000
  Zn9 Zn 0.47512 0.21756 0.21755 1.00000
  Zn10 Zn 0.91023 0.78244 0.78245 1.00000
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