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Fe3Ni3Se8

Alexandria ALEX

Alex-ID: agm009687283 · Space group: R-3m (#166)

Basic Information

Formula
Fe3Ni3Se8
Alex-ID
agm009687283
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.13
ų
Cell a
7.1510
Å
Cell b
7.1510
Å
Cell c
7.1510
Å
α angle
58.07
°
β angle
58.07
°
γ angle
58.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni3Se8
Fe
3.00 · 21.4%
Ni
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-74.5758
eV
Raw total energy
-74.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5740
Total magnetisation
3.6318
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

FeNi3Se4 FeSe2

Computed at

2024-04-21 19:07:22.480453

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: agm009687283).

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 agm009687283
data_agm009687283
_cell_length_a     7.15099
_cell_length_b     7.15099
_cell_length_c     7.15099
_cell_angle_alpha  58.06979
_cell_angle_beta   58.06979
_cell_angle_gamma  58.06979
_cell_volume       247.12887
_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 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62722 0.62722 0.62722 1.00000
  Ni2 Ni 0.37278 0.37278 0.37278 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24307 0.24307 0.24307 1.00000
  Se2 Se 0.24270 0.24270 0.77499 1.00000
  Se3 Se 0.24270 0.77499 0.24270 1.00000
  Se4 Se 0.77499 0.24270 0.24270 1.00000
  Se5 Se 0.75693 0.75693 0.75693 1.00000
  Se6 Se 0.75730 0.75730 0.22501 1.00000
  Se7 Se 0.75730 0.22501 0.75730 1.00000
  Se8 Se 0.22501 0.75730 0.75730 1.00000
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