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GeBi(HRu)2

Alexandria ALEX

Alex-ID: agm006861455 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
GeBi(HRu)2
Alex-ID
agm006861455
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
175.16
ų
Cell a
5.8873
Å
Cell b
3.2480
Å
Cell c
9.2554
Å
α angle
81.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-66.4667
eV
Raw total energy
-66.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_238_spg11

Decomposition

BiH2 Ru Ge3Ru2

Computed at

2024-03-05 07:14:36.199714

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: agm006861455).

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 agm006861455
data_agm006861455
_cell_length_a     5.88728
_cell_length_b     3.24797
_cell_length_c     9.25541
_cell_angle_alpha  81.77904
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.16073
_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
  Ge1 Ge 0.75000 0.63860 0.04788 1.00000
  Ge2 Ge 0.25000 0.36140 0.95212 1.00000
  Bi1 Bi 0.25000 0.46218 0.38686 1.00000
  Bi2 Bi 0.75000 0.53782 0.61314 1.00000
  H1 H 0.75000 0.19911 0.85715 1.00000
  H2 H 0.75000 0.05799 0.28226 1.00000
  H3 H 0.25000 0.80089 0.14285 1.00000
  H4 H 0.25000 0.94201 0.71774 1.00000
  Ru1 Ru 0.99274 0.91585 0.82878 1.00000
  Ru2 Ru 0.50726 0.91585 0.82878 1.00000
  Ru3 Ru 0.49274 0.08415 0.17122 1.00000
  Ru4 Ru 0.00726 0.08415 0.17122 1.00000
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