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Al4FeH8Se

Alexandria ALEX

Alex-ID: agm007018360 · Space group: P1 (#1)

Basic Information

Formula
Al4FeH8Se
Alex-ID
agm007018360
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.09
ų
Cell a
4.4092
Å
Cell b
4.3148
Å
Cell c
8.1480
Å
α angle
79.72
°
β angle
99.25
°
γ angle
87.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4FeH8Se
Al
4.00 · 28.6%
Fe
1.00 · 7.1%
H
8.00 · 57.1%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-55.8971
eV
Raw total energy
-55.8971
eV

Electronic Structure

Indirect band gap
1.3996
eV
Direct band gap
1.7134
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_261_spg1

Decomposition

Al2FeH6 AlH5Se Al13Fe4 AlH3

Computed at

2024-01-28 11:12:25.458862

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: agm007018360).

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 agm007018360
data_agm007018360
_cell_length_a     4.40922
_cell_length_b     4.31476
_cell_length_c     8.14799
_cell_angle_alpha  79.72189
_cell_angle_beta   99.24532
_cell_angle_gamma  87.30432
_cell_volume       150.08619
_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
  Al1 Al 0.28278 0.53827 0.64575 1.00000
  Al2 Al 0.92427 0.60316 0.94269 1.00000
  Al3 Al 0.45103 0.02711 0.97071 1.00000
  Al4 Al 0.91860 0.93755 0.33482 1.00000
  Fe1 Fe 0.97708 0.06216 0.05756 1.00000
  H1 H 0.16526 0.78463 0.18628 1.00000
  H2 H 0.23493 0.27281 0.11446 1.00000
  H3 H 0.87266 0.17805 0.86680 1.00000
  H4 H 0.75945 0.28128 0.12524 1.00000
  H5 H 0.35319 0.16600 0.74556 1.00000
  H6 H 0.54434 0.66975 0.79987 1.00000
  H7 H 0.24367 0.87826 0.49392 1.00000
  H8 H 0.02163 0.69332 0.74387 1.00000
  Se1 Se 0.75111 0.40765 0.47248 1.00000
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