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HEAS Data Platform · Materials Science Database

BaSi2Ni

Alexandria ALEX

Alex-ID: agm005702602 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
BaSi2Ni
Alex-ID
agm005702602
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
168.46
ų
Cell a
3.9902
Å
Cell b
6.5401
Å
Cell c
6.4552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSi2Ni
Ba
2.00 · 25.0%
Si
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5221
eV/atom
Corrected total energy
-41.2817
eV
Raw total energy
-41.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1057
eV
DOS at Fermi level
3.4432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_319_spg59

Decomposition

BaSi2Ni

Computed at

2023-07-13 12:05:20.082557

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: agm005702602).

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 agm005702602
data_agm005702602
_cell_length_a     3.99019
_cell_length_b     6.54008
_cell_length_c     6.45520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.45598
_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
  Ba1 Ba 0.50000 0.88564 0.00000 1.00000
  Ba2 Ba 0.00000 0.11436 0.50000 1.00000
  Si1 Si 0.00000 0.62324 0.69568 1.00000
  Si2 Si 0.50000 0.37676 0.80432 1.00000
  Si3 Si 0.00000 0.62324 0.30432 1.00000
  Si4 Si 0.50000 0.37676 0.19568 1.00000
  Ni1 Ni 0.50000 0.57707 0.50000 1.00000
  Ni2 Ni 0.00000 0.42293 0.00000 1.00000
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