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Ba8SbRh2

Alexandria ALEX

Alex-ID: agm006000412 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8SbRh2
Alex-ID
agm006000412
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
619.52
ų
Cell a
7.9663
Å
Cell b
9.4760
Å
Cell c
9.4739
Å
α angle
119.97
°
β angle
90.04
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SbRh2
Ba
8.00 · 72.7%
Sb
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-0.1353
eV/atom
Corrected total energy
-35.6960
eV
Raw total energy
-35.6960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_392_spg164

Decomposition

Ba4Rh Ba3Rh Ba5Sb3

Computed at

2023-09-29 22:54:45

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: agm006000412).

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 agm006000412
data_agm006000412
_cell_length_a     7.96627
_cell_length_b     9.47596
_cell_length_c     9.47393
_cell_angle_alpha  119.97380
_cell_angle_beta   90.04481
_cell_angle_gamma  89.92352
_cell_volume       619.51702
_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 0.24487 0.66695 0.33328 1.00000
  Ba2 Ba 0.75513 0.33305 0.66671 1.00000
  Ba3 Ba 0.74458 0.83006 0.16991 1.00000
  Ba4 Ba 0.25548 0.17032 0.33997 1.00000
  Ba5 Ba 0.25552 0.65993 0.82989 1.00000
  Ba6 Ba 0.25541 0.16995 0.83006 1.00000
  Ba7 Ba 0.74453 0.82968 0.66000 1.00000
  Ba8 Ba 0.74448 0.34007 0.17010 1.00000
  Sb1 Sb 0.00000 0.00000 0.99999 1.00000
  Rh1 Rh 0.11217 0.33346 0.66664 1.00000
  Rh2 Rh 0.88783 0.66654 0.33335 1.00000
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