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Fe2Bi6HCl3

Alexandria ALEX

Alex-ID: agm007753288 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Bi6HCl3
Alex-ID
agm007753288
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.14
ų
Cell a
9.5989
Å
Cell b
9.5989
Å
Cell c
8.7456
Å
α angle
63.03
°
β angle
63.03
°
γ angle
24.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Bi6HCl3
Fe
2.00 · 16.7%
Bi
6.00 · 50.0%
H
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3624
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-48.7497
eV
Raw total energy
-48.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.2093
Total magnetisation
3.0132
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

FeH BiCl3 Fe Bi

Computed at

2024-06-24 12:02:34.731757

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: agm007753288).

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 agm007753288
data_agm007753288
_cell_length_a     9.59888
_cell_length_b     9.59888
_cell_length_c     8.74560
_cell_angle_alpha  63.02820
_cell_angle_beta   63.02820
_cell_angle_gamma  24.69238
_cell_volume       298.14117
_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 0.15730 0.15730 0.98631 1.00000
  Fe2 Fe 0.84270 0.84270 0.01369 1.00000
  Bi1 Bi 0.65946 0.65946 0.78904 1.00000
  Bi2 Bi 0.32450 0.32450 0.83679 1.00000
  Bi3 Bi 0.34054 0.34054 0.21096 1.00000
  Bi4 Bi 0.99484 0.99484 0.81682 1.00000
  Bi5 Bi 0.00516 0.00516 0.18318 1.00000
  Bi6 Bi 0.67550 0.67550 0.16321 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.18293 0.18293 0.45475 1.00000
  Cl3 Cl 0.81707 0.81707 0.54525 1.00000
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