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FeMoH6

Alexandria ALEX

Alex-ID: agm079302826 · Space group: P2/m (#10)

Basic Information

Formula
FeMoH6
Alex-ID
agm079302826
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
45.28
ų
Cell a
3.9310
Å
Cell b
2.7433
Å
Cell c
4.2220
Å
α angle
90.00
°
β angle
95.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMoH6
Fe
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
0.2033
eV/atom
Corrected total energy
-37.1055
eV
Raw total energy
-37.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.2331
Total magnetisation
0.0102
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

Mo2H3 H2 FeH

Computed at

2025-06-26 00:04:46

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: agm079302826).

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 agm079302826
data_agm079302826
_cell_length_a     3.93098
_cell_length_b     2.74330
_cell_length_c     4.22202
_cell_angle_alpha  90.00000
_cell_angle_beta   95.98872
_cell_angle_gamma  90.00000
_cell_volume       45.28113
_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 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32988 0.50000 0.12736 1.00000
  H2 H 0.67012 0.50000 0.87264 1.00000
  H3 H 0.83173 0.50000 0.27827 1.00000
  H4 H 0.16827 0.50000 0.72173 1.00000
  H5 H 0.75388 0.00000 0.56679 1.00000
  H6 H 0.24612 0.00000 0.43321 1.00000
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