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Ba5Al2In2RhClO13

Alexandria ALEX

Alex-ID: agm010288065 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ba5Al2In2RhClO13
Alex-ID
agm010288065
Elements
6
Sites
48
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
777.65
ų
Cell a
5.9377
Å
Cell b
5.9377
Å
Cell c
25.4690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Al2In2RhClO13
Ba
10.00 · 20.8%
Al
4.00 · 8.3%
In
4.00 · 8.3%
Rh
2.00 · 4.2%
Cl
2.00 · 4.2%
O
26.00 · 54.2%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.6791
eV/atom
Corrected total energy
-320.0104
eV
Raw total energy
-301.7509
eV

Electronic Structure

Indirect band gap
0.1710
eV
Direct band gap
0.2256
eV
DOS at Fermi level
5.8254
Total magnetisation
4.1256
μB

Additional Information

Prototype ID

ABC2D2E5F13_0_spg194

Decomposition

Ba5(RhO4)3 Ba3Al4O9 Ba2InClO3 BaAl2O4 Ba5Rh2O11 In2O3

Computed at

2025-02-27 17:30:18

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: agm010288065).

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 agm010288065
data_agm010288065
_cell_length_a     5.93773
_cell_length_b     5.93773
_cell_length_c     25.46900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       777.64737
_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 0.00000 0.00000 0.75000 1.00000
  Ba2 Ba 0.66667 0.33333 0.03905 1.00000
  Ba3 Ba 0.33333 0.66667 0.53905 1.00000
  Ba4 Ba 0.33333 0.66667 0.36843 1.00000
  Ba5 Ba 0.66667 0.33333 0.63157 1.00000
  Ba6 Ba 0.66667 0.33333 0.86843 1.00000
  Ba7 Ba 0.33333 0.66667 0.96095 1.00000
  Ba8 Ba 0.33333 0.66667 0.13157 1.00000
  Ba9 Ba 0.66667 0.33333 0.46095 1.00000
  Ba10 Ba 0.00000 0.00000 0.25000 1.00000
  Al1 Al 0.33333 0.66667 0.68168 1.00000
  Al2 Al 0.66667 0.33333 0.18168 1.00000
  Al3 Al 0.66667 0.33333 0.31832 1.00000
  Al4 Al 0.33333 0.66667 0.81832 1.00000
  In1 In 0.00000 0.00000 0.88842 1.00000
  In2 In 0.00000 0.00000 0.11158 1.00000
  In3 In 0.00000 0.00000 0.38842 1.00000
  In4 In 0.00000 0.00000 0.61158 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.66667 0.33333 0.75000 1.00000
  Cl2 Cl 0.33333 0.66667 0.25000 1.00000
  O1 O 0.82690 0.65381 0.15551 1.00000
  O2 O 0.33333 0.66667 0.75000 1.00000
  O3 O 0.84456 0.68912 0.54745 1.00000
  O4 O 0.17310 0.82690 0.84449 1.00000
  O5 O 0.82690 0.17310 0.34449 1.00000
  O6 O 0.15544 0.84456 0.45255 1.00000
  O7 O 0.15544 0.84456 0.04745 1.00000
  O8 O 0.34619 0.17310 0.34449 1.00000
  O9 O 0.15544 0.31088 0.45255 1.00000
  O10 O 0.84456 0.15544 0.95255 1.00000
  O11 O 0.31088 0.15544 0.54745 1.00000
  O12 O 0.17310 0.82690 0.65551 1.00000
  O13 O 0.68912 0.84456 0.45255 1.00000
  O14 O 0.66667 0.33333 0.25000 1.00000
  O15 O 0.17310 0.34619 0.84449 1.00000
  O16 O 0.17310 0.34619 0.65551 1.00000
  O17 O 0.82690 0.65381 0.34449 1.00000
  O18 O 0.68912 0.84456 0.04745 1.00000
  O19 O 0.31088 0.15544 0.95255 1.00000
  O20 O 0.84456 0.15544 0.54745 1.00000
  O21 O 0.65381 0.82690 0.65551 1.00000
  O22 O 0.82690 0.17310 0.15551 1.00000
  O23 O 0.34619 0.17310 0.15551 1.00000
  O24 O 0.84456 0.68912 0.95255 1.00000
  O25 O 0.15544 0.31088 0.04745 1.00000
  O26 O 0.65381 0.82690 0.84449 1.00000
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