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Fe(Mo3Se4)2

Alexandria ALEX

Alex-ID: agm005249845 · Space group: P1 (#1)

Basic Information

Formula
Fe(Mo3Se4)2
Alex-ID
agm005249845
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.68
ų
Cell a
6.8421
Å
Cell b
6.8083
Å
Cell c
6.8869
Å
α angle
91.41
°
β angle
91.39
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Mo3Se4)2
Fe
1.00 · 6.7%
Mo
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.4749
eV/atom
Corrected total energy
-108.4977
eV
Raw total energy
-108.4977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
5.6689
Total magnetisation
3.7571
μB

Additional Information

Prototype ID

AB6C8_17_spg1

Decomposition

Fe7Mo6 MoSe2 Mo

Computed at

2023-05-06 21:57:38.654117

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: agm005249845).

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 agm005249845
data_agm005249845
_cell_length_a     6.84215
_cell_length_b     6.80830
_cell_length_c     6.88685
_cell_angle_alpha  91.40562
_cell_angle_beta   91.38619
_cell_angle_gamma  94.35610
_cell_volume       319.68089
_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 0.50580 0.85905 0.94169 1.00000
  Mo1 Mo 0.44743 0.76866 0.57716 1.00000
  Mo2 Mo 0.54494 0.24443 0.42396 1.00000
  Mo3 Mo 0.76129 0.59003 0.44703 1.00000
  Mo4 Mo 0.23043 0.41996 0.54741 1.00000
  Mo5 Mo 0.57926 0.46223 0.77401 1.00000
  Mo6 Mo 0.41840 0.55161 0.23324 1.00000
  Se1 Se 0.86347 0.27770 0.63249 1.00000
  Se2 Se 0.13075 0.73331 0.36988 1.00000
  Se3 Se 0.24728 0.60367 0.88190 1.00000
  Se4 Se 0.73337 0.38327 0.12998 1.00000
  Se5 Se 0.79706 0.78966 0.77273 1.00000
  Se6 Se 0.21745 0.21917 0.23131 1.00000
  Se7 Se 0.63913 0.89140 0.27247 1.00000
  Se8 Se 0.37164 0.12395 0.74403 1.00000
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