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FeMo6HS8

Alexandria ALEX

Alex-ID: agm073032136 · Space group: R-3 (#148)

Basic Information

Formula
FeMo6HS8
Alex-ID
agm073032136
Elements
4
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
273.24
ų
Cell a
6.5009
Å
Cell b
6.5009
Å
Cell c
6.5009
Å
α angle
93.39
°
β angle
93.39
°
γ angle
93.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMo6HS8
Fe
1.00 · 6.3%
Mo
6.00 · 37.5%
H
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.8780
eV/atom
Corrected total energy
-123.7564
eV
Raw total energy
-118.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.5000
Total magnetisation
4.0694
μB

Additional Information

Prototype ID

ABC6D8_30_spg148

Decomposition

Fe7Mo6 MoH MoS2 Mo

Computed at

2024-10-29 02:53:07

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: agm073032136).

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 agm073032136
data_agm073032136
_cell_length_a     6.50090
_cell_length_b     6.50090
_cell_length_c     6.50090
_cell_angle_alpha  93.39108
_cell_angle_beta   93.39108
_cell_angle_gamma  93.39108
_cell_volume       273.23574
_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 0.00000 1.00000
  Mo1 Mo 0.54958 0.40995 0.21631 1.00000
  Mo2 Mo 0.45042 0.59005 0.78369 1.00000
  Mo3 Mo 0.40995 0.21631 0.54958 1.00000
  Mo4 Mo 0.59005 0.78369 0.45042 1.00000
  Mo5 Mo 0.21631 0.54958 0.40995 1.00000
  Mo6 Mo 0.78369 0.45042 0.59005 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  S1 S 0.63195 0.26602 0.86721 1.00000
  S2 S 0.36805 0.73398 0.13279 1.00000
  S3 S 0.26602 0.86721 0.63195 1.00000
  S4 S 0.73398 0.13279 0.36805 1.00000
  S5 S 0.86721 0.63195 0.26602 1.00000
  S6 S 0.13279 0.36805 0.73398 1.00000
  S7 S 0.21444 0.21444 0.21444 1.00000
  S8 S 0.78556 0.78556 0.78556 1.00000
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