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Al2FeH8Se

Alexandria ALEX

Alex-ID: agm007486205 · Space group: C2/m (#12)

Basic Information

Formula
Al2FeH8Se
Alex-ID
agm007486205
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.16
ų
Cell a
4.0903
Å
Cell b
4.0889
Å
Cell c
6.8259
Å
α angle
85.37
°
β angle
94.66
°
γ angle
118.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2FeH8Se
Al
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-46.0691
eV
Raw total energy
-46.0691
eV

Electronic Structure

Indirect band gap
0.5102
eV
Direct band gap
1.2573
eV
DOS at Fermi level
-0.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

AlH5Se AlFeH3

Computed at

2024-10-22 01:50:36.355965

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: agm007486205).

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 agm007486205
data_agm007486205
_cell_length_a     4.09029
_cell_length_b     4.08893
_cell_length_c     6.82590
_cell_angle_alpha  85.36932
_cell_angle_beta   94.65717
_cell_angle_gamma  118.19785
_cell_volume       100.16474
_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 0.67443 0.32614 0.13380 1.00000
  Al2 Al 0.32557 0.67386 0.86620 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71809 0.28433 0.38259 1.00000
  H2 H 0.17149 0.28472 0.16539 1.00000
  H3 H 0.28191 0.71567 0.61741 1.00000
  H4 H 0.71640 0.83278 0.16588 1.00000
  H5 H 0.28360 0.16722 0.83412 1.00000
  H6 H 0.18514 0.81209 0.14077 1.00000
  H7 H 0.81486 0.18791 0.85923 1.00000
  H8 H 0.82851 0.71528 0.83461 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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