Navigation

HEAS Data Platform · Materials Science Database

BaNiSn2

Alexandria ALEX

Alex-ID: agm005716664 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
BaNiSn2
Alex-ID
agm005716664
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.92
ų
Cell a
4.8594
Å
Cell b
4.6983
Å
Cell c
9.7446
Å
α angle
103.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNiSn2
Ba
2.00 · 25.0%
Ni
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.4492
eV/atom
Corrected total energy
-35.0182
eV
Raw total energy
-35.0182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.0606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

Ba3Sn5 Ni3Sn2 BaSn

Computed at

2023-07-13 01:41:41.295640

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: agm005716664).

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 agm005716664
data_agm005716664
_cell_length_a     4.85936
_cell_length_b     4.69834
_cell_length_c     9.74457
_cell_angle_alpha  103.94999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.91602
_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 0.00000 0.85646 0.71291 1.00000
  Ba2 Ba 0.00000 0.14354 0.28709 1.00000
  Ni1 Ni 0.50000 0.56674 0.13348 1.00000
  Ni2 Ni 0.50000 0.43326 0.86652 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.70354 0.40708 1.00000
  Sn4 Sn 0.50000 0.29646 0.59292 1.00000
Get direct link