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Ba3(SbRh)4

Alexandria ALEX

Alex-ID: agm005708487 · Space group: Immm (#71)

Basic Information

Formula
Ba3(SbRh)4
Alex-ID
agm005708487
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.85
ų
Cell a
4.5663
Å
Cell b
4.7965
Å
Cell c
13.8618
Å
α angle
80.05
°
β angle
80.57
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SbRh)4
Ba
3.00 · 27.3%
Sb
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.6870
eV/atom
Corrected total energy
-59.2203
eV
Raw total energy
-59.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.8769
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ba(SbRh)2 BaSbRh

Computed at

2023-07-02 01:45:39.650228

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: agm005708487).

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 agm005708487
data_agm005708487
_cell_length_a     4.56627
_cell_length_b     4.79654
_cell_length_c     13.86181
_cell_angle_alpha  80.05357
_cell_angle_beta   80.57026
_cell_angle_gamma  90.15843
_cell_volume       294.85030
_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 0.64807 0.14678 0.70386 1.00000
  Ba2 Ba 0.35191 0.85324 0.29614 1.00000
  Ba3 Ba 0.99997 0.99998 0.00001 1.00000
  Sb1 Sb 0.55489 0.55301 0.88971 1.00000
  Sb2 Sb 0.44508 0.44700 0.11029 1.00000
  Sb3 Sb 0.79922 0.29928 0.40294 1.00000
  Sb4 Sb 0.20076 0.70077 0.59706 1.00000
  Rh1 Rh 0.10314 0.60250 0.79278 1.00000
  Rh2 Rh 0.24886 0.24706 0.50445 1.00000
  Rh3 Rh 0.75113 0.75299 0.49554 1.00000
  Rh4 Rh 0.89682 0.39753 0.20722 1.00000
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