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HEAS Data Platform · Materials Science Database

Ba3NiSn4

Alexandria ALEX

Alex-ID: agm006089478 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba3NiSn4
Alex-ID
agm006089478
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
536.32
ų
Cell a
6.4217
Å
Cell b
6.5438
Å
Cell c
12.7627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NiSn4
Ni
2.00 · 12.5%
Ba
6.00 · 37.5%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.5015
eV/atom
Corrected total energy
-63.1515
eV
Raw total energy
-63.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1058
eV
DOS at Fermi level
10.7503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

Ba3Sn5 Ni3Sn2 BaSn

Computed at

2023-10-01 14:17:00.966568

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: agm006089478).

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 agm006089478
data_agm006089478
_cell_length_a     6.42173
_cell_length_b     6.54384
_cell_length_c     12.76266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.32270
_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 0.66862 0.50000 0.00000 1.00000
  Ni2 Ni 0.33138 0.00000 0.50000 1.00000
  Ba1 Ba 0.53058 0.00000 0.00000 1.00000
  Ba2 Ba 0.46942 0.50000 0.50000 1.00000
  Ba3 Ba 0.82811 0.50000 0.75520 1.00000
  Ba4 Ba 0.82811 0.50000 0.24480 1.00000
  Ba5 Ba 0.17189 0.00000 0.74480 1.00000
  Ba6 Ba 0.17189 0.00000 0.25520 1.00000
  Sn1 Sn 0.34498 0.50000 0.87276 1.00000
  Sn2 Sn 0.34498 0.50000 0.12724 1.00000
  Sn3 Sn 0.00630 0.26192 0.00000 1.00000
  Sn4 Sn 0.00630 0.73808 0.00000 1.00000
  Sn5 Sn 0.99370 0.76192 0.50000 1.00000
  Sn6 Sn 0.99370 0.23808 0.50000 1.00000
  Sn7 Sn 0.65502 0.00000 0.37276 1.00000
  Sn8 Sn 0.65502 0.00000 0.62724 1.00000
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