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NbAlZn

Alexandria ALEX

Alex-ID: agm005698450 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NbAlZn
Alex-ID
agm005698450
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
92.85
ų
Cell a
5.0792
Å
Cell b
5.0792
Å
Cell c
5.0792
Å
α angle
90.29
°
β angle
120.82
°
γ angle
118.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlZn
Nb
2.00 · 33.3%
Al
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-32.1259
eV
Raw total energy
-32.1259
eV

Electronic Structure

Indirect band gap
0.0175
eV
Direct band gap
0.0712
eV
DOS at Fermi level
1.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

NbAlZn

Computed at

2023-06-16 21:11:10.740097

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: agm005698450).

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 agm005698450
data_agm005698450
_cell_length_a     5.07925
_cell_length_b     5.07925
_cell_length_c     5.07925
_cell_angle_alpha  90.29327
_cell_angle_beta   120.81923
_cell_angle_gamma  118.85210
_cell_volume       92.85290
_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 0.25000 0.12065 0.87065 1.00000
  Nb2 Nb 0.75000 0.87935 0.12935 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
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