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ZrNbAl

Alexandria ALEX

Alex-ID: agm005688974 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZrNbAl
Alex-ID
agm005688974
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.51
ų
Cell a
3.9024
Å
Cell b
3.9024
Å
Cell c
8.1951
Å
α angle
103.77
°
β angle
103.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbAl
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-46.5647
eV
Raw total energy
-46.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ZrNb17 Nb2Al Zr4Al3

Computed at

2023-06-16 21:13:59.933519

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: agm005688974).

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 agm005688974
data_agm005688974
_cell_length_a     3.90243
_cell_length_b     3.90239
_cell_length_c     8.19512
_cell_angle_alpha  103.77394
_cell_angle_beta   103.77416
_cell_angle_gamma  90.00000
_cell_volume       117.51428
_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
  Zr1 Zr 0.67877 0.67877 0.35755 1.00000
  Zr2 Zr 0.32123 0.32123 0.64245 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.13310 0.13310 0.26621 1.00000
  Al2 Al 0.86690 0.86690 0.73379 1.00000
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