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Ba3CaDy2(IrO6)2

Alexandria ALEX

Alex-ID: agm011067976 · Space group: P1 (#1)

Basic Information

Formula
Ba3CaDy2(IrO6)2
Alex-ID
agm011067976
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.66
ų
Cell a
5.9063
Å
Cell b
5.9671
Å
Cell c
8.3897
Å
α angle
90.57
°
β angle
90.33
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaDy2(IrO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Dy
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-2.7465
eV/atom
Corrected total energy
-149.1277
eV
Raw total energy
-140.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
6.6519
Total magnetisation
4.0809
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2CaIrO6 Dy2Ir2O7 Ba2DyIrO6 Dy2O3 Ir

Computed at

2024-12-05 15:10:36

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: agm011067976).

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 agm011067976
data_agm011067976
_cell_length_a     5.90629
_cell_length_b     5.96707
_cell_length_c     8.38970
_cell_angle_alpha  90.57239
_cell_angle_beta   90.33038
_cell_angle_gamma  90.21001
_cell_volume       295.65854
_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 0.25346 0.24859 0.49321 1.00000
  Ba2 Ba 0.74734 0.74982 0.00374 1.00000
  Ba3 Ba 0.75531 0.74592 0.49774 1.00000
  Ca1 Ca 0.20746 0.28152 0.96271 1.00000
  Dy1 Dy 0.74824 0.24421 0.24676 1.00000
  Dy2 Dy 0.25354 0.75842 0.75308 1.00000
  Ir1 Ir 0.75086 0.25427 0.75358 1.00000
  Ir2 Ir 0.25048 0.74242 0.24962 1.00000
  O1 O 0.26465 0.77758 0.48743 1.00000
  O2 O 0.79381 0.28242 0.98754 1.00000
  O3 O 0.97194 0.00198 0.76288 1.00000
  O4 O 0.48673 0.50829 0.25956 1.00000
  O5 O 0.73237 0.22240 0.51678 1.00000
  O6 O 0.23566 0.68871 0.01455 1.00000
  O7 O 0.01597 0.97954 0.24036 1.00000
  O8 O 0.53513 0.50920 0.74762 1.00000
  O9 O 0.01156 0.51132 0.27323 1.00000
  O10 O 0.48421 0.05230 0.78683 1.00000
  O11 O 0.01502 0.46487 0.73455 1.00000
  O12 O 0.48625 0.97622 0.22825 1.00000
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