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BaLaCoIrO6

Alexandria ALEX

Alex-ID: agm011355873 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaLaCoIrO6
Alex-ID
agm011355873
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
264.62
ų
Cell a
5.7451
Å
Cell b
5.7086
Å
Cell c
9.8903
Å
α angle
54.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaCoIrO6
Ba
2.00 · 10.0%
La
2.00 · 10.0%
Co
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-2.3101
eV/atom
Corrected total energy
-151.3706
eV
Raw total energy
-139.1951
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0436
eV
DOS at Fermi level
7.4285
Total magnetisation
10.0784
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

La5(IrO6)2 Ba3LaIr2O9 Ba2(IrO3)3 Co3O4 Ir

Computed at

2024-05-15 04:59:21.737958

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: agm011355873).

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 agm011355873
data_agm011355873
_cell_length_a     5.74508
_cell_length_b     5.70860
_cell_length_c     9.89035
_cell_angle_alpha  54.66730
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.62165
_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 0.23419 0.25182 0.24955 1.00000
  Ba2 Ba 0.76581 0.25182 0.74955 1.00000
  La1 La 0.28936 0.73577 0.75114 1.00000
  La2 La 0.71064 0.73577 0.25114 1.00000
  Co1 Co 0.75691 0.49869 0.00042 1.00000
  Co2 Co 0.24309 0.49869 0.50042 1.00000
  Ir1 Ir 0.74999 0.00097 0.49918 1.00000
  Ir2 Ir 0.25001 0.00097 0.99918 1.00000
  O1 O 0.75369 0.16029 0.25674 1.00000
  O2 O 0.24631 0.16029 0.75674 1.00000
  O3 O 0.72324 0.79943 0.74384 1.00000
  O4 O 0.27676 0.79943 0.24384 1.00000
  O5 O 0.02930 0.75562 0.54117 1.00000
  O6 O 0.97070 0.75562 0.04117 1.00000
  O7 O 0.49113 0.26121 0.47055 1.00000
  O8 O 0.50887 0.26121 0.97055 1.00000
  O9 O 0.95787 0.31900 0.45997 1.00000
  O10 O 0.04213 0.31900 0.95997 1.00000
  O11 O 0.51397 0.71720 0.52744 1.00000
  O12 O 0.48603 0.71720 0.02744 1.00000
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