Navigation

HEAS Data Platform · Materials Science Database

Fe2NiSe

Alexandria ALEX

Alex-ID: agm002829014 · Space group: I-42d (#122)

Basic Information

Formula
Fe2NiSe
Alex-ID
agm002829014
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
133.49
ų
Cell a
4.9139
Å
Cell b
4.9139
Å
Cell c
6.5296
Å
α angle
67.90
°
β angle
67.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiSe
Ni
2.00 · 25.0%
Fe
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0198
eV/atom
Formation energy
0.8503
eV/atom
Corrected total energy
-45.5971
eV
Raw total energy
-45.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
23.5334
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeNi FeSe

Computed at

2017-01-21 01:57:13

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: agm002829014).

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 agm002829014
data_agm002829014
_cell_length_a     4.91388
_cell_length_b     4.91388
_cell_length_c     6.52960
_cell_angle_alpha  67.89671
_cell_angle_beta   67.89671
_cell_angle_gamma  90.00000
_cell_volume       133.48853
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.61658 0.12500 0.25000 1.00000
  Fe2 Fe 0.13342 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.38342 0.75000 1.00000
  Fe4 Fe 0.87500 0.86658 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
Get direct link