Navigation

HEAS Data Platform · Materials Science Database

In2B

Alexandria ALEX

Alex-ID: agm002108218 · Space group: P1 (#1)

Basic Information

Formula
In2B
Alex-ID
agm002108218
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.66
ų
Cell a
4.1209
Å
Cell b
5.7043
Å
Cell c
6.2303
Å
α angle
109.09
°
β angle
109.91
°
γ angle
95.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2B
B
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5016
eV/atom
Formation energy
0.5016
eV/atom
Corrected total energy
-21.4241
eV
Raw total energy
-21.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2449
eV
DOS at Fermi level
1.6450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1008_spg1

Decomposition

B In

Computed at

2021-09-27 16:18:50

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: agm002108218).

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 agm002108218
data_agm002108218
_cell_length_a     4.12090
_cell_length_b     5.70427
_cell_length_c     6.23025
_cell_angle_alpha  109.09387
_cell_angle_beta   109.91450
_cell_angle_gamma  95.29267
_cell_volume       126.65507
_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
  B1 B 0.69177 0.51836 0.89996 1.00000
  B2 B 0.86041 0.28043 0.94257 1.00000
  In1 In 0.54324 0.96058 0.53460 1.00000
  In2 In 0.09553 0.51372 0.67539 1.00000
  In3 In 0.48822 0.41024 0.19764 1.00000
  In4 In 0.88192 0.95973 0.11944 1.00000
Get direct link