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Fe12BH6

Alexandria ALEX

Alex-ID: agm007347676 · Space group: P-1 (#2)

Basic Information

Formula
Fe12BH6
Alex-ID
agm007347676
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.77
ų
Cell a
5.3694
Å
Cell b
5.7397
Å
Cell c
6.4285
Å
α angle
62.80
°
β angle
68.44
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe12BH6
Fe
12.00 · 63.2%
B
1.00 · 5.3%
H
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-127.2644
eV
Raw total energy
-127.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.1817
Total magnetisation
27.5013
μB

Additional Information

Prototype ID

AB6C12_104_spg2

Decomposition

Fe2B Fe FeH

Computed at

2024-06-24 12:01:57.770898

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: agm007347676).

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 agm007347676
data_agm007347676
_cell_length_a     5.36936
_cell_length_b     5.73965
_cell_length_c     6.42854
_cell_angle_alpha  62.79567
_cell_angle_beta   68.43670
_cell_angle_gamma  74.71480
_cell_volume       162.77080
_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 0.68956 0.77637 0.58259 1.00000
  Fe2 Fe 0.33839 0.69979 0.40432 1.00000
  Fe3 Fe 0.69283 0.53283 0.07139 1.00000
  Fe4 Fe 0.31044 0.22363 0.41741 1.00000
  Fe5 Fe 0.66161 0.30021 0.59568 1.00000
  Fe6 Fe 0.30717 0.46717 0.92861 1.00000
  Fe7 Fe 0.01458 0.36528 0.74625 1.00000
  Fe8 Fe 0.02301 0.10730 0.24849 1.00000
  Fe9 Fe 0.61328 0.06910 0.08441 1.00000
  Fe10 Fe 0.98542 0.63472 0.25375 1.00000
  Fe11 Fe 0.97699 0.89270 0.75151 1.00000
  Fe12 Fe 0.38672 0.93090 0.91559 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66329 0.42058 0.82777 1.00000
  H2 H 0.51266 0.06506 0.61016 1.00000
  H3 H 0.15613 0.62173 0.70035 1.00000
  H4 H 0.33671 0.57942 0.17223 1.00000
  H5 H 0.48734 0.93494 0.38984 1.00000
  H6 H 0.84387 0.37827 0.29965 1.00000
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