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Ba9Sr2Rh

Alexandria ALEX

Alex-ID: agm101169840 · Space group: P1 (#1)

Basic Information

Formula
Ba9Sr2Rh
Alex-ID
agm101169840
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
708.68
ų
Cell a
4.5331
Å
Cell b
11.1684
Å
Cell c
15.4222
Å
α angle
113.18
°
β angle
98.37
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9Sr2Rh
Ba
9.00 · 75.0%
Sr
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-28.1452
eV
Raw total energy
-28.1452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_668_spg6

Decomposition

Ba6Rh Ba(Sr3Rh)2 Ba

Computed at

2025-05-24 02:12:53

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: agm101169840).

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 agm101169840
data_agm101169840
_cell_length_a     4.53311
_cell_length_b     11.16837
_cell_length_c     15.42215
_cell_angle_alpha  113.18361
_cell_angle_beta   98.37295
_cell_angle_gamma  89.98700
_cell_volume       708.68250
_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
  Ba1 Ba 0.56611 0.80105 0.12445 1.00000
  Ba2 Ba 0.95864 0.44757 0.91562 1.00000
  Ba3 Ba 0.77085 0.62876 0.54494 1.00000
  Ba4 Ba 0.56764 0.36511 0.13355 1.00000
  Ba5 Ba 0.00286 0.02586 0.99931 1.00000
  Ba6 Ba 0.16533 0.24091 0.32950 1.00000
  Ba7 Ba 0.42038 0.70924 0.82795 1.00000
  Ba8 Ba 0.72874 0.99791 0.46842 1.00000
  Ba9 Ba 0.36865 0.04183 0.73726 1.00000
  Sr1 Sr 0.15789 0.66080 0.31772 1.00000
  Sr2 Sr 0.30103 0.33620 0.62834 1.00000
  Rh1 Rh 0.99188 0.74477 0.97295 1.00000
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