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Ba6Al2Rh4O15

Alexandria ALEX

Alex-ID: agm005256938 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba6Al2Rh4O15
Alex-ID
agm005256938
Elements
4
Sites
27
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
425.60
ų
Cell a
5.8498
Å
Cell b
5.8498
Å
Cell c
14.5911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Al2Rh4O15
Ba
6.00 · 22.2%
Al
2.00 · 7.4%
Rh
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-2.3682
eV/atom
Corrected total energy
-186.7465
eV
Raw total energy
-176.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
13.4675
Total magnetisation
2.1286
μB

Additional Information

Prototype ID

A2B4C6D15_10_spg38

Decomposition

Ba3Al4O9 Ba4Al2O7 Ba9(RhO3)8 Rh

Computed at

2023-05-11 02:15:10.641248

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: agm005256938).

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 agm005256938
data_agm005256938
_cell_length_a     5.84982
_cell_length_b     5.84982
_cell_length_c     14.59107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.52909
_cell_volume       425.60112
_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 0.67579 0.32421 0.68078 1.00000
  Ba2 Ba 0.67579 0.32421 0.31922 1.00000
  Ba3 Ba 0.32847 0.67153 0.15750 1.00000
  Ba4 Ba 0.32847 0.67153 0.84250 1.00000
  Ba5 Ba 0.99055 0.00945 0.00000 1.00000
  Ba6 Ba 0.99604 0.00396 0.50000 1.00000
  Al1 Al 0.34668 0.65332 0.61511 1.00000
  Al2 Al 0.34668 0.65332 0.38489 1.00000
  Rh1 Rh 0.64676 0.35324 0.08746 1.00000
  Rh2 Rh 0.64676 0.35324 0.91254 1.00000
  Rh3 Rh 0.00531 0.99469 0.25257 1.00000
  Rh4 Rh 0.00531 0.99469 0.74743 1.00000
  O1 O 0.85918 0.14082 0.16358 1.00000
  O2 O 0.34801 0.14780 0.17920 1.00000
  O3 O 0.85220 0.65199 0.17920 1.00000
  O4 O 0.85918 0.14082 0.83642 1.00000
  O5 O 0.34801 0.14780 0.82080 1.00000
  O6 O 0.85220 0.65199 0.82080 1.00000
  O7 O 0.66824 0.83825 0.33525 1.00000
  O8 O 0.16175 0.33176 0.33525 1.00000
  O9 O 0.17524 0.82476 0.36792 1.00000
  O10 O 0.66824 0.83825 0.66475 1.00000
  O11 O 0.16175 0.33176 0.66475 1.00000
  O12 O 0.17524 0.82476 0.63208 1.00000
  O13 O 0.95884 0.50810 0.00000 1.00000
  O14 O 0.49190 0.04116 0.00000 1.00000
  O15 O 0.40080 0.59920 0.50000 1.00000
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