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FeNi12Sn(SbSe8)2

Alexandria ALEX

Alex-ID: agm011103776 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
FeNi12Sn(SbSe8)2
Alex-ID
agm011103776
Elements
5
Sites
32
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
675.82
ų
Cell a
9.5753
Å
Cell b
9.5753
Å
Cell c
9.5753
Å
α angle
109.48
°
β angle
109.48
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi12Sn(SbSe8)2
Fe
1.00 · 3.1%
Ni
12.00 · 37.5%
Sn
1.00 · 3.1%
Sb
2.00 · 6.3%
Se
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-151.6396
eV
Raw total energy
-151.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
21.4512
Total magnetisation
3.9281
μB

Additional Information

Prototype ID

ABC2D12E16_0_spg121

Decomposition

FeNi3Se4 SnSe FeSe2 Ni3Se4 NiSb

Computed at

2024-07-02 02:08:37.349040

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: agm011103776).

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 agm011103776
data_agm011103776
_cell_length_a     9.57527
_cell_length_b     9.57527
_cell_length_c     9.57527
_cell_angle_alpha  109.48131
_cell_angle_beta   109.48131
_cell_angle_gamma  109.45104
_cell_volume       675.81961
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.25488 0.25488 0.50732 1.00000
  Ni2 Ni 0.25217 0.00789 0.75299 1.00000
  Ni3 Ni 0.00789 0.25217 0.75299 1.00000
  Ni4 Ni 0.25243 0.74512 0.00000 1.00000
  Ni5 Ni 0.74510 0.99211 0.24429 1.00000
  Ni6 Ni 0.50082 0.74783 0.75571 1.00000
  Ni7 Ni 0.74757 0.74757 0.49268 1.00000
  Ni8 Ni 0.25490 0.49918 0.24701 1.00000
  Ni9 Ni 0.49918 0.25490 0.24701 1.00000
  Ni10 Ni 0.74512 0.25243 0.00000 1.00000
  Ni11 Ni 0.74783 0.50082 0.75571 1.00000
  Ni12 Ni 0.99211 0.74510 0.24429 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00323 0.00323 0.27989 1.00000
  Se2 Se 0.00341 0.78286 0.50170 1.00000
  Se3 Se 0.78286 0.00341 0.50170 1.00000
  Se4 Se 0.27666 0.99677 0.00000 1.00000
  Se5 Se 0.71885 0.21714 0.22056 1.00000
  Se6 Se 0.49829 0.99659 0.77944 1.00000
  Se7 Se 0.72334 0.72334 0.72011 1.00000
  Se8 Se 0.28115 0.50171 0.49830 1.00000
  Se9 Se 0.50171 0.28115 0.49830 1.00000
  Se10 Se 0.99677 0.27666 0.00000 1.00000
  Se11 Se 0.99659 0.49829 0.77944 1.00000
  Se12 Se 0.21714 0.71885 0.22056 1.00000
  Se13 Se 0.25012 0.25012 0.74897 1.00000
  Se14 Se 0.49885 0.74988 0.00000 1.00000
  Se15 Se 0.50115 0.50115 0.25103 1.00000
  Se16 Se 0.74988 0.49885 0.00000 1.00000
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