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Ba3Rh2

Alexandria ALEX

Alex-ID: agm005507902 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3Rh2
Alex-ID
agm005507902
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
327.62
ų
Cell a
10.1674
Å
Cell b
8.9169
Å
Cell c
6.8022
Å
α angle
79.36
°
β angle
59.53
°
γ angle
41.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Rh2
Ba
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-41.4412
eV
Raw total energy
-41.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_926_spg43

Decomposition

Ba3Rh BaRh

Computed at

2023-03-20 12:52:52.594051

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: agm005507902).

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 agm005507902
data_agm005507902
_cell_length_a     10.16744
_cell_length_b     8.91686
_cell_length_c     6.80220
_cell_angle_alpha  79.35739
_cell_angle_beta   59.53238
_cell_angle_gamma  41.11023
_cell_volume       327.61818
_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 0.64267 0.93849 0.19461 1.00000
  Ba2 Ba 0.22423 0.19461 0.93849 1.00000
  Ba3 Ba 0.05539 0.02577 0.60733 1.00000
  Ba4 Ba 0.31151 0.60733 0.02577 1.00000
  Ba5 Ba 0.91889 0.58111 0.58111 1.00000
  Ba6 Ba 0.66889 0.33111 0.33111 1.00000
  Rh1 Rh 0.53990 0.70722 0.07858 1.00000
  Rh2 Rh 0.67431 0.07858 0.70722 1.00000
  Rh3 Rh 0.17142 0.57569 0.71010 1.00000
  Rh4 Rh 0.54278 0.71010 0.57569 1.00000
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