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InSnBr2F

Alexandria ALEX

Alex-ID: agm005000944 · Space group: P2_1/m (#11)

Basic Information

Formula
InSnBr2F
Alex-ID
agm005000944
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
307.73
ų
Cell a
4.3319
Å
Cell b
9.0217
Å
Cell c
8.2988
Å
α angle
108.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSnBr2F
In
2.00 · 20.0%
Sn
2.00 · 20.0%
Br
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.2463
eV/atom
Corrected total energy
-35.5405
eV
Raw total energy
-35.5405
eV

Electronic Structure

Indirect band gap
2.4440
eV
Direct band gap
2.4939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

SnBrF InBr

Computed at

2022-07-04 07:15:03.791978

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: agm005000944).

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 agm005000944
data_agm005000944
_cell_length_a     4.33189
_cell_length_b     9.02173
_cell_length_c     8.29878
_cell_angle_alpha  108.40797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.73086
_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
  In1 In 0.25000 0.60055 0.30807 1.00000
  In2 In 0.75000 0.39945 0.69193 1.00000
  Sn1 Sn 0.25000 0.82431 0.84647 1.00000
  Sn2 Sn 0.75000 0.17569 0.15353 1.00000
  Br1 Br 0.75000 0.85472 0.62019 1.00000
  Br2 Br 0.75000 0.71331 0.04352 1.00000
  Br3 Br 0.25000 0.14528 0.37981 1.00000
  Br4 Br 0.25000 0.28669 0.95648 1.00000
  F1 F 0.25000 0.58818 0.69537 1.00000
  F2 F 0.75000 0.41182 0.30463 1.00000
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