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Ba3LaCrRhO8

Alexandria ALEX

Alex-ID: agm010971825 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3LaCrRhO8
Alex-ID
agm010971825
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
213.11
ų
Cell a
7.1580
Å
Cell b
7.1580
Å
Cell c
5.6901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LaCrRhO8
Ba
3.00 · 21.4%
La
1.00 · 7.1%
Cr
1.00 · 7.1%
Rh
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-2.6633
eV/atom
Corrected total energy
-104.6222
eV
Raw total energy
-96.9909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.6134
Total magnetisation
1.9493
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba3LaRhO6 Ba2CrO4 Ba9(RhO3)8 La2O3 Rh

Computed at

2024-06-01 00:04:36.992213

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: agm010971825).

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 agm010971825
data_agm010971825
_cell_length_a     7.15805
_cell_length_b     7.15805
_cell_length_c     5.69013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.03363
_cell_volume       213.10863
_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 0.14746 0.85254 0.00000 1.00000
  Ba2 Ba 0.64396 0.35604 0.50000 1.00000
  Ba3 Ba 0.35301 0.64699 0.50000 1.00000
  La1 La 0.86599 0.13401 0.00000 1.00000
  Cr1 Cr 0.00017 0.99983 0.50000 1.00000
  Rh1 Rh 0.50195 0.49805 0.00000 1.00000
  O1 O 0.84291 0.15709 0.50000 1.00000
  O2 O 0.34652 0.65348 0.00000 1.00000
  O3 O 0.67439 0.32561 0.00000 1.00000
  O4 O 0.15216 0.84784 0.50000 1.00000
  O5 O 0.23185 0.24616 0.76030 1.00000
  O6 O 0.75384 0.76815 0.23970 1.00000
  O7 O 0.23185 0.24616 0.23970 1.00000
  O8 O 0.75384 0.76815 0.76030 1.00000
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