Navigation

HEAS Data Platform · Materials Science Database

Be(In2Sn)2

Alexandria ALEX

Alex-ID: agm096505697 · Space group: P2/m (#10)

Basic Information

Formula
Be(In2Sn)2
Alex-ID
agm096505697
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.72
ų
Cell a
5.2967
Å
Cell b
4.4714
Å
Cell c
7.6313
Å
α angle
90.00
°
β angle
90.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(In2Sn)2
Be
1.00 · 14.3%
In
4.00 · 57.1%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-21.4160
eV
Raw total energy
-21.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
2.8909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Be In Sn

Computed at

2025-04-10 14:21:05

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: agm096505697).

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 agm096505697
data_agm096505697
_cell_length_a     5.29669
_cell_length_b     4.47141
_cell_length_c     7.63129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.68312
_cell_angle_gamma  90.00000
_cell_volume       180.72418
_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 0.49998 0.50000 1.00000 1.00000
  In1 In 0.33040 0.00000 0.17626 1.00000
  In2 In 0.32012 0.50000 0.65663 1.00000
  In3 In 0.68008 0.50000 0.34322 1.00000
  In4 In 0.66950 0.00000 0.82387 1.00000
  Sn1 Sn 0.00002 0.50000 0.99995 1.00000
  Sn2 Sn 0.99991 0.00000 0.50008 1.00000
Get direct link