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Ni5(SnSe4)3

Alexandria ALEX

Alex-ID: agm001819081 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ni5(SnSe4)3
Alex-ID
agm001819081
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,784.67
ų
Cell a
13.2351
Å
Cell b
13.2351
Å
Cell c
13.2351
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(SnSe4)3
Sn
12.00 · 15.0%
Ni
20.00 · 25.0%
Se
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.1908
eV/atom
Corrected total energy
-346.5218
eV
Raw total energy
-346.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.0272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ni3Se4 SnSe2 SnSe

Computed at

2021-07-26 14:44:58.079429

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: agm001819081).

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 agm001819081
data_agm001819081
_cell_length_a     13.23509
_cell_length_b     13.23509
_cell_length_c     13.23509
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1784.67196
_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
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
  Ni1 Ni 0.12500 0.37500 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.37500 0.25000 0.12500 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.12500 0.75000 0.37500 1.00000
  Ni8 Ni 0.75000 0.12500 0.87500 1.00000
  Ni9 Ni 0.75000 0.62500 0.37500 1.00000
  Ni10 Ni 0.37500 0.12500 0.75000 1.00000
  Ni11 Ni 0.62500 0.87500 0.25000 1.00000
  Ni12 Ni 0.50000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  Ni15 Ni 0.25000 0.37500 0.62500 1.00000
  Ni16 Ni 0.25000 0.87500 0.12500 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.87500 0.25000 0.62500 1.00000
  Ni19 Ni 0.62500 0.75000 0.87500 1.00000
  Ni20 Ni 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.69752 0.12450 0.02140 1.00000
  Se2 Se 0.32388 0.52140 0.39690 1.00000
  Se3 Se 0.97860 0.37550 0.30248 1.00000
  Se4 Se 0.52140 0.19752 0.12450 1.00000
  Se5 Se 0.57302 0.69752 0.67612 1.00000
  Se6 Se 0.97860 0.60310 0.17612 1.00000
  Se7 Se 0.32388 0.80248 0.42698 1.00000
  Se8 Se 0.10310 0.92698 0.12450 1.00000
  Se9 Se 0.60310 0.97860 0.67612 1.00000
  Se10 Se 0.69752 0.57302 0.17612 1.00000
  Se11 Se 0.80248 0.47860 0.37550 1.00000
  Se12 Se 0.82388 0.89690 0.02140 1.00000
  Se13 Se 0.12450 0.69752 0.52140 1.00000
  Se14 Se 0.37550 0.39690 0.07302 1.00000
  Se15 Se 0.07302 0.89690 0.37550 1.00000
  Se16 Se 0.42698 0.12450 0.60310 1.00000
  Se17 Se 0.07302 0.17612 0.19752 1.00000
  Se18 Se 0.47860 0.67612 0.10310 1.00000
  Se19 Se 0.82388 0.92698 0.30248 1.00000
  Se20 Se 0.12450 0.42698 0.10310 1.00000
  Se21 Se 0.37550 0.97860 0.80248 1.00000
  Se22 Se 0.60310 0.62450 0.42698 1.00000
  Se23 Se 0.89690 0.82388 0.52140 1.00000
  Se24 Se 0.80248 0.32388 0.92698 1.00000
  Se25 Se 0.39690 0.37550 0.57302 1.00000
  Se26 Se 0.10310 0.17612 0.47860 1.00000
  Se27 Se 0.19752 0.67612 0.07302 1.00000
  Se28 Se 0.17612 0.07302 0.69752 1.00000
  Se29 Se 0.62450 0.02140 0.19752 1.00000
  Se30 Se 0.87550 0.57302 0.89690 1.00000
  Se31 Se 0.52140 0.32388 0.89690 1.00000
  Se32 Se 0.57302 0.87550 0.39690 1.00000
  Se33 Se 0.92698 0.82388 0.80248 1.00000
  Se34 Se 0.92698 0.10310 0.62450 1.00000
  Se35 Se 0.87550 0.30248 0.47860 1.00000
  Se36 Se 0.17612 0.10310 0.97860 1.00000
  Se37 Se 0.62450 0.60310 0.92698 1.00000
  Se38 Se 0.39690 0.02140 0.32388 1.00000
  Se39 Se 0.30248 0.42698 0.82388 1.00000
  Se40 Se 0.19752 0.52140 0.62450 1.00000
  Se41 Se 0.89690 0.07302 0.87550 1.00000
  Se42 Se 0.67612 0.19752 0.57302 1.00000
  Se43 Se 0.47860 0.80248 0.87550 1.00000
  Se44 Se 0.02140 0.39690 0.82388 1.00000
  Se45 Se 0.42698 0.30248 0.32388 1.00000
  Se46 Se 0.02140 0.62450 0.69752 1.00000
  Se47 Se 0.67612 0.47860 0.60310 1.00000
  Se48 Se 0.30248 0.87550 0.97860 1.00000
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