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Cs(NiSn)2

Alexandria ALEX

Alex-ID: agm005406911 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs(NiSn)2
Alex-ID
agm005406911
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.46
ų
Cell a
7.6503
Å
Cell b
7.6503
Å
Cell c
7.6503
Å
α angle
144.74
°
β angle
144.74
°
γ angle
50.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(NiSn)2
Cs
1.00 · 20.0%
Ni
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-20.0200
eV
Raw total energy
-20.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ni3Sn2 Ni3Sn CsSn

Computed at

2023-03-19 11:20:16.698894

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: agm005406911).

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 agm005406911
data_agm005406911
_cell_length_a     7.65033
_cell_length_b     7.65033
_cell_length_c     7.65033
_cell_angle_alpha  144.73949
_cell_angle_beta   144.73949
_cell_angle_gamma  50.72291
_cell_volume       148.45982
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.67127 0.67127 0.00000 1.00000
  Ni2 Ni 0.32873 0.32873 0.00000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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