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Fe4H6Se

Alexandria ALEX

Alex-ID: agm007337123 · Space group: P-1 (#2)

Basic Information

Formula
Fe4H6Se
Alex-ID
agm007337123
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.38
ų
Cell a
4.2573
Å
Cell b
4.4614
Å
Cell c
4.7955
Å
α angle
71.42
°
β angle
85.20
°
γ angle
81.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4H6Se
Fe
4.00 · 36.4%
H
6.00 · 54.5%
Se
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-56.2169
eV
Raw total energy
-56.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.0415
Total magnetisation
7.6969
μB

Additional Information

Prototype ID

AB4C6_818_spg2

Decomposition

FeH FeSe2 H2

Computed at

2024-09-13 18:53:31.443951

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: agm007337123).

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 agm007337123
data_agm007337123
_cell_length_a     4.25734
_cell_length_b     4.46143
_cell_length_c     4.79553
_cell_angle_alpha  71.41628
_cell_angle_beta   85.19867
_cell_angle_gamma  81.80303
_cell_volume       85.38294
_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 0.75840 0.39602 0.63388 1.00000
  Fe2 Fe 0.24160 0.60398 0.36612 1.00000
  Fe3 Fe 0.96217 0.18277 0.19993 1.00000
  Fe4 Fe 0.03783 0.81723 0.80007 1.00000
  H1 H 0.80938 0.51559 0.92232 1.00000
  H2 H 0.19062 0.48441 0.07768 1.00000
  H3 H 0.60419 0.34316 0.34657 1.00000
  H4 H 0.39581 0.65684 0.65343 1.00000
  H5 H 0.89079 0.79248 0.47158 1.00000
  H6 H 0.10921 0.20752 0.52842 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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