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HEAS Data Platform · Materials Science Database

BaAl5Ni2

Alexandria ALEX

Alex-ID: agm002196451 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
BaAl5Ni2
Alex-ID
agm002196451
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.65
ų
Cell a
4.0890
Å
Cell b
6.5466
Å
Cell c
6.5466
Å
α angle
66.06
°
β angle
71.80
°
γ angle
71.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl5Ni2
Ni
2.00 · 25.0%
Ba
1.00 · 12.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-35.8667
eV
Raw total energy
-35.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Al3Ni2 BaAl2

Computed at

2018-07-01 02:46:45

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: agm002196451).

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 agm002196451
data_agm002196451
_cell_length_a     4.08903
_cell_length_b     6.54660
_cell_length_c     6.54660
_cell_angle_alpha  66.06209
_cell_angle_beta   71.80197
_cell_angle_gamma  71.80197
_cell_volume       148.64568
_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
  Ni1 Ni 0.77398 0.72602 0.72602 1.00000
  Ni2 Ni 0.22602 0.27398 0.27398 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66862 0.51886 0.14390 1.00000
  Al3 Al 0.33138 0.48114 0.85610 1.00000
  Al4 Al 0.33138 0.85610 0.48114 1.00000
  Al5 Al 0.66862 0.14390 0.51886 1.00000
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