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Fe3Se4

Alexandria ALEX

Alex-ID: agm005247986 · Space group: P-3m1 (#164)

Basic Information

Formula
Fe3Se4
Alex-ID
agm005247986
Elements
2
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.55
ų
Cell a
3.5218
Å
Cell b
3.5218
Å
Cell c
11.3156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Se4
Fe
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-40.2441
eV
Raw total energy
-40.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
8.3656
Total magnetisation
5.3459
μB

Additional Information

Prototype ID

A3B4_37_spg164

Decomposition

FeSe FeSe2

Computed at

2022-12-01 09:39:00

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: agm005247986).

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 agm005247986
data_agm005247986
_cell_length_a     3.52183
_cell_length_b     3.52183
_cell_length_c     11.31555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.54661
_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 0.24086 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.75914 1.00000
  Se1 Se 0.33333 0.66667 0.36617 1.00000
  Se2 Se 0.66667 0.33333 0.63383 1.00000
  Se3 Se 0.66667 0.33333 0.12980 1.00000
  Se4 Se 0.33333 0.66667 0.87020 1.00000
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