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Ba2Rh3

Alexandria ALEX

Alex-ID: agm005505584 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2Rh3
Alex-ID
agm005505584
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
252.43
ų
Cell a
9.6856
Å
Cell b
8.8633
Å
Cell c
5.8277
Å
α angle
79.57
°
β angle
64.15
°
γ angle
36.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Rh3
Ba
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-52.8504
eV
Raw total energy
-52.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.2427
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_134_spg43

Decomposition

BaRh Rh

Computed at

2023-03-20 12:52:46.772268

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: agm005505584).

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 agm005505584
data_agm005505584
_cell_length_a     9.68556
_cell_length_b     8.86330
_cell_length_c     5.82770
_cell_angle_alpha  79.56533
_cell_angle_beta   64.15421
_cell_angle_gamma  36.28047
_cell_volume       252.43223
_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 0.81746 0.27369 0.51443 1.00000
  Ba2 Ba 0.39443 0.51443 0.27369 1.00000
  Ba3 Ba 0.97631 0.43254 0.85557 1.00000
  Ba4 Ba 0.73557 0.85557 0.43254 1.00000
  Rh1 Rh 0.36869 0.88222 0.45514 1.00000
  Rh2 Rh 0.29394 0.45514 0.88222 1.00000
  Rh3 Rh 0.36778 0.88131 0.95606 1.00000
  Rh4 Rh 0.79486 0.95606 0.88131 1.00000
  Rh5 Rh 0.12548 0.87452 0.87452 1.00000
  Rh6 Rh 0.37548 0.12452 0.12452 1.00000
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