Navigation

HEAS Data Platform · Materials Science Database

BiSb(HRu)2

Alexandria ALEX

Alex-ID: agm006759583 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BiSb(HRu)2
Alex-ID
agm006759583
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.61
ų
Cell a
5.3900
Å
Cell b
6.5475
Å
Cell c
7.2913
Å
α angle
55.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSb(HRu)2
Bi
2.00 · 16.7%
Sb
2.00 · 16.7%
H
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
0.1286
eV/atom
Corrected total energy
-64.5255
eV
Raw total energy
-64.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.2811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_208_spg11

Decomposition

BiH2 Sb2Ru Ru

Computed at

2024-03-15 16:06:04.953168

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: agm006759583).

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 agm006759583
data_agm006759583
_cell_length_a     5.39001
_cell_length_b     6.54749
_cell_length_c     7.29134
_cell_angle_alpha  55.71705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.61387
_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
  Bi1 Bi 0.75000 0.70907 0.89674 1.00000
  Bi2 Bi 0.25000 0.29093 0.10326 1.00000
  Sb1 Sb 0.25000 0.16596 0.66074 1.00000
  Sb2 Sb 0.75000 0.83404 0.33926 1.00000
  H1 H 0.25000 0.73724 0.20203 1.00000
  H2 H 0.25000 0.69003 0.60180 1.00000
  H3 H 0.75000 0.26276 0.79797 1.00000
  H4 H 0.75000 0.30997 0.39820 1.00000
  Ru1 Ru 0.49186 0.51756 0.29608 1.00000
  Ru2 Ru 0.00814 0.51756 0.29608 1.00000
  Ru3 Ru 0.99186 0.48244 0.70392 1.00000
  Ru4 Ru 0.50814 0.48244 0.70392 1.00000
Get direct link