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Ba5Rh

Alexandria ALEX

Alex-ID: agm005546413 · Space group: Pmma (#51)

Basic Information

Formula
Ba5Rh
Alex-ID
agm005546413
Elements
2
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
614.72
ų
Cell a
4.5972
Å
Cell b
10.6878
Å
Cell c
12.5109
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Rh
Ba
10.00 · 83.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-34.6730
eV
Raw total energy
-34.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.6037
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_497_spg51

Decomposition

Ba4Rh Ba6Rh

Computed at

2023-05-29 08:21:16.016875

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: agm005546413).

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 agm005546413
data_agm005546413
_cell_length_a     4.59722
_cell_length_b     10.68782
_cell_length_c     12.51094
_cell_angle_alpha  89.99998
_cell_angle_beta   90.01137
_cell_angle_gamma  90.00002
_cell_volume       614.71659
_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 1.00000 0.37260 0.25000 1.00000
  Ba2 Ba 0.00000 0.62740 0.75000 1.00000
  Ba3 Ba 0.00000 0.00000 1.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ba5 Ba 0.50000 0.02484 0.25000 1.00000
  Ba6 Ba 0.50000 0.97516 0.75000 1.00000
  Ba7 Ba 0.50078 0.68996 0.09270 1.00000
  Ba8 Ba 0.49922 0.31004 0.90730 1.00000
  Ba9 Ba 0.49922 0.68996 0.40730 1.00000
  Ba10 Ba 0.50078 0.31004 0.59270 1.00000
  Rh1 Rh 0.00000 0.82843 0.25000 1.00000
  Rh2 Rh 1.00000 0.17157 0.75000 1.00000
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