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Be8Fe4H

Alexandria ALEX

Alex-ID: agm097600727 · Space group: P6/mmm (#191)

Basic Information

Formula
Be8Fe4H
Alex-ID
agm097600727
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
110.58
ų
Cell a
7.0248
Å
Cell b
7.0248
Å
Cell c
2.5874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Fe4H
Be
8.00 · 61.5%
Fe
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3193
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-66.2558
eV
Raw total energy
-66.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6658
Total magnetisation
3.3984
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Be3FeH8 FeH Be2Fe

Computed at

2025-06-16 01:42:03

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: agm097600727).

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 agm097600727
data_agm097600727
_cell_length_a     7.02481
_cell_length_b     7.02481
_cell_length_c     2.58741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.57724
_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
  Be1 Be 0.16793 0.33587 0.50000 1.00000
  Be2 Be 0.16793 0.83207 0.50000 1.00000
  Be3 Be 0.66667 0.33333 0.50000 1.00000
  Be4 Be 0.66413 0.83207 0.50000 1.00000
  Be5 Be 0.33587 0.16793 0.50000 1.00000
  Be6 Be 0.33333 0.66667 0.50000 1.00000
  Be7 Be 0.83207 0.16793 0.50000 1.00000
  Be8 Be 0.83207 0.66413 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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