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Ba5GaRh2O11

Alexandria ALEX

Alex-ID: agm008909934 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ba5GaRh2O11
Alex-ID
agm008909934
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,271.51
ų
Cell a
5.8805
Å
Cell b
11.2297
Å
Cell c
19.2548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5GaRh2O11
Ba
20.00 · 26.3%
Ga
4.00 · 5.3%
Rh
8.00 · 10.5%
O
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3724
eV/atom
Corrected total energy
-507.8362
eV
Raw total energy
-476.9355
eV

Electronic Structure

Indirect band gap
0.0873
eV
Direct band gap
0.1190
eV
DOS at Fermi level
24.7112
Total magnetisation
12.3418
μB

Additional Information

Prototype ID

AB2C5D11_3_spg62

Decomposition

Ba5GaRh2O11

Computed at

2024-11-10 22:14:15.512922

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: agm008909934).

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 agm008909934
data_agm008909934
_cell_length_a     5.88048
_cell_length_b     11.22971
_cell_length_c     19.25482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1271.51230
_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 0.75000 0.60631 0.52703 1.00000
  Ba2 Ba 0.25000 0.87013 0.75212 1.00000
  Ba3 Ba 0.75000 0.04785 0.83075 1.00000
  Ba4 Ba 0.75000 0.89369 0.02703 1.00000
  Ba5 Ba 0.25000 0.47391 0.93154 1.00000
  Ba6 Ba 0.75000 0.45215 0.33075 1.00000
  Ba7 Ba 0.25000 0.39369 0.47297 1.00000
  Ba8 Ba 0.75000 0.12987 0.24788 1.00000
  Ba9 Ba 0.25000 0.62987 0.25212 1.00000
  Ba10 Ba 0.75000 0.97391 0.56846 1.00000
  Ba11 Ba 0.25000 0.10631 0.97297 1.00000
  Ba12 Ba 0.75000 0.69260 0.86301 1.00000
  Ba13 Ba 0.75000 0.80740 0.36301 1.00000
  Ba14 Ba 0.25000 0.19260 0.63699 1.00000
  Ba15 Ba 0.75000 0.37013 0.74788 1.00000
  Ba16 Ba 0.75000 0.52609 0.06846 1.00000
  Ba17 Ba 0.25000 0.54785 0.66925 1.00000
  Ba18 Ba 0.25000 0.30740 0.13699 1.00000
  Ba19 Ba 0.25000 0.95215 0.16925 1.00000
  Ba20 Ba 0.25000 0.02609 0.43154 1.00000
  Ga1 Ga 0.75000 0.73950 0.69089 1.00000
  Ga2 Ga 0.25000 0.23950 0.80911 1.00000
  Ga3 Ga 0.75000 0.76050 0.19089 1.00000
  Ga4 Ga 0.25000 0.26050 0.30911 1.00000
  Rh1 Rh 0.75000 0.29207 0.56567 1.00000
  Rh2 Rh 0.25000 0.79757 0.56392 1.00000
  Rh3 Rh 0.25000 0.79207 0.93433 1.00000
  Rh4 Rh 0.75000 0.20243 0.43608 1.00000
  Rh5 Rh 0.75000 0.29757 0.93608 1.00000
  Rh6 Rh 0.25000 0.70793 0.43433 1.00000
  Rh7 Rh 0.75000 0.20793 0.06567 1.00000
  Rh8 Rh 0.25000 0.70243 0.06392 1.00000
  O1 O 0.25000 0.87645 0.02920 1.00000
  O2 O 0.51005 0.25110 0.86410 1.00000
  O3 O 0.75000 0.59259 0.73249 1.00000
  O4 O 0.52126 0.32050 0.01361 1.00000
  O5 O 0.25000 0.36308 0.74756 1.00000
  O6 O 0.48995 0.75110 0.63590 1.00000
  O7 O 0.01005 0.74890 0.13590 1.00000
  O8 O 0.51364 0.10206 0.09966 1.00000
  O9 O 0.47874 0.82050 0.48639 1.00000
  O10 O 0.02126 0.67950 0.98639 1.00000
  O11 O 0.75000 0.90741 0.23249 1.00000
  O12 O 0.25000 0.40741 0.26751 1.00000
  O13 O 0.75000 0.12355 0.97080 1.00000
  O14 O 0.25000 0.53551 0.09181 1.00000
  O15 O 0.47874 0.67950 0.98639 1.00000
  O16 O 0.25000 0.62355 0.52920 1.00000
  O17 O 0.01005 0.75110 0.63590 1.00000
  O18 O 0.48636 0.60206 0.40034 1.00000
  O19 O 0.98636 0.39794 0.59966 1.00000
  O20 O 0.01364 0.89794 0.90034 1.00000
  O21 O 0.25000 0.13692 0.24756 1.00000
  O22 O 0.75000 0.46449 0.90819 1.00000
  O23 O 0.75000 0.31082 0.14906 1.00000
  O24 O 0.01364 0.60206 0.40034 1.00000
  O25 O 0.52126 0.17950 0.51361 1.00000
  O26 O 0.25000 0.96449 0.59181 1.00000
  O27 O 0.75000 0.37645 0.47080 1.00000
  O28 O 0.75000 0.03551 0.40819 1.00000
  O29 O 0.75000 0.18918 0.64906 1.00000
  O30 O 0.97874 0.17950 0.51361 1.00000
  O31 O 0.25000 0.68918 0.85094 1.00000
  O32 O 0.25000 0.81082 0.35094 1.00000
  O33 O 0.98636 0.10206 0.09966 1.00000
  O34 O 0.98995 0.25110 0.86410 1.00000
  O35 O 0.75000 0.63692 0.25244 1.00000
  O36 O 0.51005 0.24890 0.36410 1.00000
  O37 O 0.25000 0.09259 0.76751 1.00000
  O38 O 0.97874 0.32050 0.01361 1.00000
  O39 O 0.75000 0.86308 0.75244 1.00000
  O40 O 0.48636 0.89794 0.90034 1.00000
  O41 O 0.02126 0.82050 0.48639 1.00000
  O42 O 0.51364 0.39794 0.59966 1.00000
  O43 O 0.48995 0.74890 0.13590 1.00000
  O44 O 0.98995 0.24890 0.36410 1.00000
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