Fe2Sn(BrCl3)2

Alexandria ALEX

Alex-ID: agm071471052 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Fe2Sn(BrCl3)2

Alex-ID

agm071471052

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,851.04

Å³

Cell a

12.2783

Cell b

12.2783

Cell c

12.2783

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe2Sn(BrCl3)2

8.00 · 18.2%

4.00 · 9.1%

8.00 · 18.2%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0607

eV/atom

Formation energy

-1.0344

eV/atom

Corrected total energy

-172.6997

Raw total energy

-172.6997

Electronic Structure

Indirect band gap

1.0845

Direct band gap

1.0877

DOS at Fermi level

-0.1457

Total magnetisation

39.9944

μB

Additional Information

Prototype ID

AB2C2D6_1600_spg212

Decomposition

Fe2SnCl8 FeCl2 SnBr4

Computed at

2024-09-09 17:21:57.241820

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: agm071471052).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071471052
data_agm071471052
_cell_length_a     12.27830
_cell_length_b     12.27830
_cell_length_c     12.27830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1851.03642
_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 0.77497 0.77497 0.77497 1.00000
  Fe2 Fe 0.72503 0.22503 0.27497 1.00000
  Fe3 Fe 0.22503 0.27497 0.72503 1.00000
  Fe4 Fe 0.27497 0.72503 0.22503 1.00000
  Fe5 Fe 0.02497 0.52497 0.97503 1.00000
  Fe6 Fe 0.47503 0.47503 0.47503 1.00000
  Fe7 Fe 0.52497 0.97503 0.02497 1.00000
  Fe8 Fe 0.97503 0.02497 0.52497 1.00000
  Sn1 Sn 0.62500 0.62500 0.62500 1.00000
  Sn2 Sn 0.87500 0.37500 0.12500 1.00000
  Sn3 Sn 0.37500 0.12500 0.87500 1.00000
  Sn4 Sn 0.12500 0.87500 0.37500 1.00000
  Br1 Br 0.88191 0.88191 0.88191 1.00000
  Br2 Br 0.61809 0.11809 0.38191 1.00000
  Br3 Br 0.11809 0.38191 0.61809 1.00000
  Br4 Br 0.38191 0.61809 0.11809 1.00000
  Br5 Br 0.13191 0.63191 0.86809 1.00000
  Br6 Br 0.36809 0.36809 0.36809 1.00000
  Br7 Br 0.63191 0.86809 0.13191 1.00000
  Br8 Br 0.86809 0.13191 0.63191 1.00000
  Cl1 Cl 0.91061 0.60720 0.09312 1.00000
  Cl2 Cl 0.58939 0.39280 0.59312 1.00000
  Cl3 Cl 0.08939 0.10720 0.40688 1.00000
  Cl4 Cl 0.41061 0.89280 0.90688 1.00000
  Cl5 Cl 0.09312 0.91061 0.60720 1.00000
  Cl6 Cl 0.59312 0.58939 0.39280 1.00000
  Cl7 Cl 0.40688 0.08939 0.10720 1.00000
  Cl8 Cl 0.90688 0.41061 0.89280 1.00000
  Cl9 Cl 0.60720 0.09312 0.91061 1.00000
  Cl10 Cl 0.39280 0.59312 0.58939 1.00000
  Cl11 Cl 0.10720 0.40688 0.08939 1.00000
  Cl12 Cl 0.89280 0.90688 0.41061 1.00000
  Cl13 Cl 0.85720 0.66061 0.65688 1.00000
  Cl14 Cl 0.64280 0.33939 0.15688 1.00000
  Cl15 Cl 0.35720 0.83939 0.34312 1.00000
  Cl16 Cl 0.14280 0.16061 0.84312 1.00000
  Cl17 Cl 0.16061 0.84312 0.14280 1.00000
  Cl18 Cl 0.83939 0.34312 0.35720 1.00000
  Cl19 Cl 0.33939 0.15688 0.64280 1.00000
  Cl20 Cl 0.66061 0.65688 0.85720 1.00000
  Cl21 Cl 0.34312 0.35720 0.83939 1.00000
  Cl22 Cl 0.84312 0.14280 0.16061 1.00000
  Cl23 Cl 0.65688 0.85720 0.66061 1.00000
  Cl24 Cl 0.15688 0.64280 0.33939 1.00000

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