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Sr3(BiRh)2

Alexandria ALEX

Alex-ID: agm010105263 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
Sr3(BiRh)2
Alex-ID
agm010105263
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
799.40
ų
Cell a
6.1696
Å
Cell b
8.9629
Å
Cell c
14.4564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(BiRh)2
Sr
12.00 · 42.9%
Bi
8.00 · 28.6%
Rh
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.6364
eV/atom
Corrected total energy
-127.9538
eV
Raw total energy
-127.9538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
11.8384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_143_spg57

Decomposition

Sr16Bi11 Rh SrRh2

Computed at

2024-11-01 08:36:30.823484

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: agm010105263).

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 agm010105263
data_agm010105263
_cell_length_a     6.16957
_cell_length_b     8.96289
_cell_length_c     14.45644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       799.40015
_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
  Sr1 Sr 0.15280 0.60222 0.09723 1.00000
  Sr2 Sr 0.84720 0.39778 0.59723 1.00000
  Sr3 Sr 0.84720 0.10222 0.40277 1.00000
  Sr4 Sr 0.15280 0.89778 0.90277 1.00000
  Sr5 Sr 0.84720 0.39778 0.90277 1.00000
  Sr6 Sr 0.15280 0.60222 0.40277 1.00000
  Sr7 Sr 0.15280 0.89778 0.59723 1.00000
  Sr8 Sr 0.84720 0.10222 0.09723 1.00000
  Sr9 Sr 0.36431 0.24087 0.25000 1.00000
  Sr10 Sr 0.63569 0.75913 0.75000 1.00000
  Sr11 Sr 0.63569 0.74087 0.25000 1.00000
  Sr12 Sr 0.36431 0.25913 0.75000 1.00000
  Bi1 Bi 0.37057 0.25000 0.00000 1.00000
  Bi2 Bi 0.62943 0.75000 0.50000 1.00000
  Bi3 Bi 0.62943 0.75000 0.00000 1.00000
  Bi4 Bi 0.37057 0.25000 0.50000 1.00000
  Bi5 Bi 0.85159 0.39565 0.25000 1.00000
  Bi6 Bi 0.14841 0.60435 0.75000 1.00000
  Bi7 Bi 0.14841 0.89565 0.25000 1.00000
  Bi8 Bi 0.85159 0.10435 0.75000 1.00000
  Rh1 Rh 0.62259 0.46903 0.08553 1.00000
  Rh2 Rh 0.37741 0.53097 0.58553 1.00000
  Rh3 Rh 0.37741 0.96903 0.41447 1.00000
  Rh4 Rh 0.62259 0.03097 0.91447 1.00000
  Rh5 Rh 0.37741 0.53097 0.91447 1.00000
  Rh6 Rh 0.62259 0.46903 0.41447 1.00000
  Rh7 Rh 0.62259 0.03097 0.58553 1.00000
  Rh8 Rh 0.37741 0.96903 0.08553 1.00000
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