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Be2In3Br8

Alexandria ALEX

Alex-ID: agm005646565 · Space group: R-3m (#166)

Basic Information

Formula
Be2In3Br8
Alex-ID
agm005646565
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.56
ų
Cell a
7.2812
Å
Cell b
7.2812
Å
Cell c
9.6451
Å
α angle
67.82
°
β angle
67.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2In3Br8
Be
2.00 · 15.4%
In
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.7325
eV/atom
Corrected total energy
-38.6665
eV
Raw total energy
-38.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_159_spg166

Decomposition

In2Br3 InBr BeBr2

Computed at

2023-06-15 13:53:32.030573

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: agm005646565).

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 agm005646565
data_agm005646565
_cell_length_a     7.28117
_cell_length_b     7.28116
_cell_length_c     9.64507
_cell_angle_alpha  67.82379
_cell_angle_beta   67.82365
_cell_angle_gamma  60.00004
_cell_volume       398.55620
_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
  Be1 Be 0.39571 0.39571 0.81288 1.00000
  Be2 Be 0.60429 0.60429 0.18712 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.20176 0.20175 0.39473 1.00000
  In3 In 0.79824 0.79825 0.60527 1.00000
  Br1 Br 0.31347 0.31347 0.05960 1.00000
  Br2 Br 0.68653 0.68653 0.94040 1.00000
  Br3 Br 0.25829 0.75334 0.73008 1.00000
  Br4 Br 0.75334 0.25829 0.73008 1.00000
  Br5 Br 0.25829 0.25829 0.73008 1.00000
  Br6 Br 0.24666 0.74171 0.26992 1.00000
  Br7 Br 0.74171 0.24666 0.26992 1.00000
  Br8 Br 0.74171 0.74171 0.26992 1.00000
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