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Ba6Tm2Fe(IrO6)3

Alexandria ALEX

Alex-ID: agm010883403 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba6Tm2Fe(IrO6)3
Alex-ID
agm010883403
Elements
5
Sites
30
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
443.34
ų
Cell a
5.9107
Å
Cell b
5.9107
Å
Cell c
14.6529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Tm2Fe(IrO6)3
Ba
6.00 · 20.0%
Tm
2.00 · 6.7%
Fe
1.00 · 3.3%
Ir
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-2.5467
eV/atom
Corrected total energy
-221.1739
eV
Raw total energy
-205.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.4382
Total magnetisation
3.6630
μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

Ba3TmIr2O9 Ba2TmIrO6 Ba3Fe2IrO9

Computed at

2024-10-31 07:28:51.921760

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: agm010883403).

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 agm010883403
data_agm010883403
_cell_length_a     5.91074
_cell_length_b     5.91074
_cell_length_c     14.65289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       443.34101
_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 0.00000 0.00000 0.57819 1.00000
  Ba2 Ba 0.33333 0.66667 0.40370 1.00000
  Ba3 Ba 0.33333 0.66667 0.09577 1.00000
  Ba4 Ba 0.00000 0.00000 0.90812 1.00000
  Ba5 Ba 0.66667 0.33333 0.25712 1.00000
  Ba6 Ba 0.66667 0.33333 0.74614 1.00000
  Tm1 Tm 0.66667 0.33333 0.49611 1.00000
  Tm2 Tm 0.66667 0.33333 0.99978 1.00000
  Fe1 Fe 0.00000 0.00000 0.34528 1.00000
  Ir1 Ir 0.33333 0.66667 0.66416 1.00000
  Ir2 Ir 0.33333 0.66667 0.83742 1.00000
  Ir3 Ir 0.00000 0.00000 0.16205 1.00000
  O1 O 0.84142 0.15858 0.08541 1.00000
  O2 O 0.84142 0.68285 0.08541 1.00000
  O3 O 0.31715 0.15858 0.08541 1.00000
  O4 O 0.49137 0.50863 0.91496 1.00000
  O5 O 0.49137 0.98274 0.91496 1.00000
  O6 O 0.01726 0.50863 0.91496 1.00000
  O7 O 0.49171 0.50829 0.58784 1.00000
  O8 O 0.49171 0.98341 0.58784 1.00000
  O9 O 0.01659 0.50829 0.58784 1.00000
  O10 O 0.84133 0.15867 0.41388 1.00000
  O11 O 0.84133 0.68267 0.41388 1.00000
  O12 O 0.31733 0.15867 0.41388 1.00000
  O13 O 0.14803 0.85197 0.24878 1.00000
  O14 O 0.14803 0.29606 0.24878 1.00000
  O15 O 0.70394 0.85197 0.24878 1.00000
  O16 O 0.17656 0.82344 0.75118 1.00000
  O17 O 0.17656 0.35311 0.75118 1.00000
  O18 O 0.64689 0.82344 0.75118 1.00000
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