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FeSe3

Alexandria ALEX

Alex-ID: agm005497680 · Space group: P6_3/mmc (#194)

Basic Information

Formula
FeSe3
Alex-ID
agm005497680
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
182.58
ų
Cell a
7.9676
Å
Cell b
7.9676
Å
Cell c
3.3178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSe3
Fe
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
0.0566
eV/atom
Corrected total energy
-37.4164
eV
Raw total energy
-37.4164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.4356
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_1235_spg176

Decomposition

FeSe2 Se

Computed at

2023-03-18 22:19:05.330936

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: agm005497680).

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 agm005497680
data_agm005497680
_cell_length_a     7.96759
_cell_length_b     7.96759
_cell_length_c     3.31780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.90597
_cell_volume       182.57685
_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 0.66662 0.33338 0.25000 1.00000
  Fe2 Fe 0.33338 0.66662 0.75000 1.00000
  Se1 Se 0.21249 0.78751 0.25000 1.00000
  Se2 Se 0.78751 0.21249 0.75000 1.00000
  Se3 Se 0.21295 0.42512 0.25000 1.00000
  Se4 Se 0.78705 0.57488 0.75000 1.00000
  Se5 Se 0.42512 0.21295 0.75000 1.00000
  Se6 Se 0.57488 0.78705 0.25000 1.00000
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