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NbAlNi4

Alexandria ALEX

Alex-ID: agm005758969 · Space group: C2/m (#12)

Basic Information

Formula
NbAlNi4
Alex-ID
agm005758969
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
75.42
ų
Cell a
3.3928
Å
Cell b
4.5402
Å
Cell c
6.0256
Å
α angle
104.95
°
β angle
73.65
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlNi4
Nb
1.00 · 16.7%
Al
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.3275
eV/atom
Corrected total energy
-38.9158
eV
Raw total energy
-38.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
4.9816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

AlNi NbNi3

Computed at

2023-07-27 02:50:38.762982

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: agm005758969).

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 agm005758969
data_agm005758969
_cell_length_a     3.39281
_cell_length_b     4.54017
_cell_length_c     6.02556
_cell_angle_alpha  104.94893
_cell_angle_beta   73.64817
_cell_angle_gamma  68.05950
_cell_volume       75.42312
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.83760 0.49427 0.83054 1.00000
  Ni2 Ni 0.32374 0.01258 0.33994 1.00000
  Ni3 Ni 0.16240 0.50573 0.16946 1.00000
  Ni4 Ni 0.67626 0.98742 0.66006 1.00000
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