Navigation

HEAS Data Platform · Materials Science Database

In(BRu)2

Alexandria ALEX

Alex-ID: agm002199765 · Space group: C2/c (#15)

Basic Information

Formula
In(BRu)2
Alex-ID
agm002199765
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
135.60
ų
Cell a
5.5542
Å
Cell b
5.5542
Å
Cell c
6.2192
Å
α angle
116.03
°
β angle
116.03
°
γ angle
101.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(BRu)2
Ru
4.00 · 40.0%
B
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2788
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-69.3232
eV
Raw total energy
-69.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
2.9562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

BRu B3Ru2 In3Ru

Computed at

2018-07-09 07:52:09

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: agm002199765).

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 agm002199765
data_agm002199765
_cell_length_a     5.55417
_cell_length_b     5.55418
_cell_length_c     6.21921
_cell_angle_alpha  116.02907
_cell_angle_beta   116.02917
_cell_angle_gamma  101.40680
_cell_volume       135.60476
_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
  Ru1 Ru 0.64480 0.11192 0.20449 1.00000
  Ru2 Ru 0.88808 0.35521 0.79551 1.00000
  Ru3 Ru 0.36192 0.39480 0.70449 1.00000
  Ru4 Ru 0.60521 0.63808 0.29551 1.00000
  B1 B 0.95451 0.04549 0.50000 1.00000
  B2 B 0.57811 0.42189 0.50000 1.00000
  B3 B 0.67188 0.32812 1.00000 1.00000
  B4 B 0.29549 0.70452 0.00000 1.00000
  In1 In 0.24004 0.75996 0.49999 1.00000
  In2 In 0.00996 0.99004 1.00000 1.00000
Get direct link