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BaNdFeIrO6

Alexandria ALEX

Alex-ID: agm011473783 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaNdFeIrO6
Alex-ID
agm011473783
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
259.51
ų
Cell a
5.7206
Å
Cell b
5.6734
Å
Cell c
9.8054
Å
α angle
54.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdFeIrO6
Ba
2.00 · 10.0%
Nd
2.00 · 10.0%
Fe
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-2.3880
eV/atom
Corrected total energy
-155.2961
eV
Raw total energy
-141.4027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.8673
Total magnetisation
12.1107
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba2FeIrO6 Ba4Nd(IrO4)3 Ba2(IrO3)3 NdFeO3 Ir

Computed at

2024-04-23 12:19:19.816861

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: agm011473783).

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 agm011473783
data_agm011473783
_cell_length_a     5.72065
_cell_length_b     5.67343
_cell_length_c     9.80542
_cell_angle_alpha  54.63161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.50936
_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 0.23696 0.25029 0.24961 1.00000
  Ba2 Ba 0.76304 0.25029 0.74961 1.00000
  Nd1 Nd 0.29111 0.73362 0.75026 1.00000
  Nd2 Nd 0.70889 0.73362 0.25026 1.00000
  Fe1 Fe 0.75718 0.49847 0.00023 1.00000
  Fe2 Fe 0.24282 0.49847 0.50023 1.00000
  Ir1 Ir 0.75149 0.00101 0.49930 1.00000
  Ir2 Ir 0.24851 0.00101 0.99930 1.00000
  O1 O 0.75480 0.15943 0.24982 1.00000
  O2 O 0.24520 0.15943 0.74982 1.00000
  O3 O 0.72098 0.79189 0.75032 1.00000
  O4 O 0.27902 0.79189 0.25032 1.00000
  O5 O 0.03426 0.74598 0.54297 1.00000
  O6 O 0.96574 0.74598 0.04297 1.00000
  O7 O 0.49430 0.27526 0.46835 1.00000
  O8 O 0.50570 0.27526 0.96835 1.00000
  O9 O 0.96405 0.33111 0.45570 1.00000
  O10 O 0.03595 0.33111 0.95570 1.00000
  O11 O 0.50332 0.71294 0.53344 1.00000
  O12 O 0.49668 0.71294 0.03344 1.00000
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