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Bi6Pt2Rh

Alexandria ALEX

Alex-ID: agm005774250 · Space group: C2/m (#12)

Basic Information

Formula
Bi6Pt2Rh
Alex-ID
agm005774250
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.84
ų
Cell a
3.5216
Å
Cell b
6.7823
Å
Cell c
10.1167
Å
α angle
96.29
°
β angle
90.00
°
γ angle
105.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi6Pt2Rh
Bi
6.00 · 66.7%
Pt
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-43.7550
eV
Raw total energy
-43.7550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_294_spg12

Decomposition

Bi2Pt Bi2Rh

Computed at

2023-07-09 07:43:00.694470

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: agm005774250).

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 agm005774250
data_agm005774250
_cell_length_a     3.52158
_cell_length_b     6.78234
_cell_length_c     10.11671
_cell_angle_alpha  96.29039
_cell_angle_beta   90.00000
_cell_angle_gamma  105.04716
_cell_volume       231.84124
_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 0.83939 0.67878 0.41841 1.00000
  Bi2 Bi 0.16061 0.32122 0.58159 1.00000
  Bi3 Bi 0.86457 0.72915 0.07098 1.00000
  Bi4 Bi 0.13543 0.27085 0.92902 1.00000
  Bi5 Bi 0.57117 0.14234 0.25116 1.00000
  Bi6 Bi 0.42883 0.85766 0.74884 1.00000
  Pt1 Pt 0.23664 0.47328 0.19968 1.00000
  Pt2 Pt 0.76336 0.52672 0.80032 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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