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BeIn2

Alexandria ALEX

Alex-ID: agm005461706 · Space group: C2/m (#12)

Basic Information

Formula
BeIn2
Alex-ID
agm005461706
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.11
ų
Cell a
6.3380
Å
Cell b
6.3380
Å
Cell c
6.6662
Å
α angle
62.07
°
β angle
62.07
°
γ angle
32.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeIn2
Be
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
0.3201
eV/atom
Corrected total energy
-16.6104
eV
Raw total energy
-16.6104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
1.6112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

In Be

Computed at

2023-03-19 05:39:02.583492

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: agm005461706).

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 agm005461706
data_agm005461706
_cell_length_a     6.33799
_cell_length_b     6.33799
_cell_length_c     6.66616
_cell_angle_alpha  62.06692
_cell_angle_beta   62.06692
_cell_angle_gamma  32.05984
_cell_volume       124.11376
_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 0.40602 0.40602 0.02094 1.00000
  Be2 Be 0.59398 0.59398 0.97906 1.00000
  In1 In 0.05445 0.05445 0.68899 1.00000
  In2 In 0.70947 0.70947 0.22922 1.00000
  In3 In 0.94555 0.94555 0.31101 1.00000
  In4 In 0.29053 0.29053 0.77078 1.00000
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