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InSeBr3

Alexandria ALEX

Alex-ID: agm002018486 · Space group: P1 (#1)

Basic Information

Formula
InSeBr3
Alex-ID
agm002018486
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
440.89
ų
Cell a
6.3505
Å
Cell b
6.9841
Å
Cell c
10.5593
Å
α angle
77.77
°
β angle
81.50
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSeBr3
Br
6.00 · 60.0%
Se
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-27.2773
eV
Raw total energy
-27.2773
eV

Electronic Structure

Indirect band gap
1.5278
eV
Direct band gap
1.6554
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4371_spg1

Decomposition

InBr3 Se

Computed at

2021-11-15 06:51:35

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: agm002018486).

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 agm002018486
data_agm002018486
_cell_length_a     6.35046
_cell_length_b     6.98410
_cell_length_c     10.55927
_cell_angle_alpha  77.76603
_cell_angle_beta   81.49766
_cell_angle_gamma  75.50521
_cell_volume       440.89316
_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
  Br1 Br 0.92992 0.63185 0.61848 1.00000
  Br2 Br 0.47600 0.46144 0.99079 1.00000
  Br3 Br 0.57875 0.67486 0.32318 1.00000
  Br4 Br 0.14253 0.19243 0.36745 1.00000
  Br5 Br 0.14167 0.93774 0.85619 1.00000
  Br6 Br 0.57869 0.21442 0.63753 1.00000
  Se1 Se 0.01567 0.09231 0.05417 1.00000
  Se2 Se 0.65448 0.13443 0.09738 1.00000
  In1 In 0.38852 0.85564 0.59316 1.00000
  In2 In 0.82445 0.41664 0.48124 1.00000
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