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Ac6Ir3O

Alexandria ALEX

Alex-ID: agm005994271 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac6Ir3O
Alex-ID
agm005994271
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
602.81
ų
Cell a
7.1109
Å
Cell b
7.7381
Å
Cell c
10.9772
Å
α angle
90.00
°
β angle
93.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir3O
Ac
12.00 · 60.0%
Ir
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.0355
eV/atom
Corrected total energy
-133.0927
eV
Raw total energy
-131.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Ac7Ir5 Ac2Ir Ac2O3

Computed at

2023-09-19 19:38:07

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: agm005994271).

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 agm005994271
data_agm005994271
_cell_length_a     7.11094
_cell_length_b     7.73806
_cell_length_c     10.97724
_cell_angle_alpha  90.00000
_cell_angle_beta   93.63466
_cell_angle_gamma  90.00000
_cell_volume       602.80639
_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
  Ac1 Ac 0.69523 0.17357 0.91899 1.00000
  Ac2 Ac 0.66775 0.19120 0.56555 1.00000
  Ac3 Ac 0.65645 0.44569 0.25137 1.00000
  Ac4 Ac 0.34355 0.55431 0.74863 1.00000
  Ac5 Ac 0.33225 0.80880 0.43445 1.00000
  Ac6 Ac 0.30477 0.82643 0.08101 1.00000
  Ac7 Ac 0.19523 0.32643 0.41899 1.00000
  Ac8 Ac 0.16775 0.30880 0.06555 1.00000
  Ac9 Ac 0.15645 0.05431 0.75137 1.00000
  Ac10 Ac 0.84355 0.94569 0.24863 1.00000
  Ac11 Ac 0.83225 0.69120 0.93445 1.00000
  Ac12 Ac 0.80477 0.67357 0.58101 1.00000
  Ir1 Ir 0.55005 0.89600 0.73050 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.44995 0.10400 0.26950 1.00000
  Ir4 Ir 0.05005 0.60400 0.23050 1.00000
  Ir5 Ir 0.00000 0.00000 0.50000 1.00000
  Ir6 Ir 0.94995 0.39600 0.76950 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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