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Ba3Sb4Rh7

Alexandria ALEX

Alex-ID: agm005704852 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Sb4Rh7
Alex-ID
agm005704852
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.45
ų
Cell a
4.4591
Å
Cell b
9.0564
Å
Cell c
8.7252
Å
α angle
78.27
°
β angle
75.20
°
γ angle
75.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sb4Rh7
Ba
3.00 · 21.4%
Sb
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-80.3614
eV
Raw total energy
-80.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

BaSb3Rh5 BaSbRh Rh

Computed at

2023-06-29 17:34:11.781825

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: agm005704852).

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 agm005704852
data_agm005704852
_cell_length_a     4.45910
_cell_length_b     9.05642
_cell_length_c     8.72523
_cell_angle_alpha  78.26937
_cell_angle_beta   75.19505
_cell_angle_gamma  75.74816
_cell_volume       326.44559
_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 0.29462 0.20008 0.21068 1.00000
  Ba2 Ba 0.70538 0.79992 0.78932 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66565 0.51692 0.15178 1.00000
  Sb2 Sb 0.33435 0.48308 0.84822 1.00000
  Sb3 Sb 0.89633 0.88752 0.31982 1.00000
  Sb4 Sb 0.10367 0.11248 0.68018 1.00000
  Rh1 Rh 0.30825 0.89752 0.48598 1.00000
  Rh2 Rh 0.49630 0.16871 0.83869 1.00000
  Rh3 Rh 0.87479 0.33033 0.92009 1.00000
  Rh4 Rh 0.69175 0.10248 0.51402 1.00000
  Rh5 Rh 0.12521 0.66967 0.07991 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50370 0.83129 0.16131 1.00000
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