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Ba2Al3Rh2

Alexandria ALEX

Alex-ID: agm009744752 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Al3Rh2
Alex-ID
agm009744752
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.44
ų
Cell a
12.1885
Å
Cell b
12.1885
Å
Cell c
12.1885
Å
α angle
20.17
°
β angle
20.17
°
γ angle
20.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al3Rh2
Ba
2.00 · 28.6%
Al
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.6188
eV/atom
Corrected total energy
-34.1170
eV
Raw total energy
-34.1170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6216
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B2C3_529_spg12

Decomposition

Ba4Al5 AlRh Ba

Computed at

2024-03-10 01:05:16.994846

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: agm009744752).

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 agm009744752
data_agm009744752
_cell_length_a     12.18850
_cell_length_b     12.18850
_cell_length_c     12.18850
_cell_angle_alpha  20.17426
_cell_angle_beta   20.17426
_cell_angle_gamma  20.17426
_cell_volume       188.43923
_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 0.89135 0.89135 0.89135 1.00000
  Ba2 Ba 0.10865 0.10865 0.10865 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.71042 0.71042 0.71042 1.00000
  Al3 Al 0.28958 0.28958 0.28958 1.00000
  Rh1 Rh 0.64075 0.64075 0.64075 1.00000
  Rh2 Rh 0.35925 0.35925 0.35925 1.00000
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