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Ac6Ir2Rh

Alexandria ALEX

Alex-ID: agm063484547 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ac6Ir2Rh
Alex-ID
agm063484547
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
675.41
ų
Cell a
7.1103
Å
Cell b
7.1103
Å
Cell c
13.3595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir2Rh
Ac
12.00 · 66.7%
Ir
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.5674
eV/atom
Corrected total energy
-109.6606
eV
Raw total energy
-109.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
13.6644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Ac6IrRh2 Ac2Ir

Computed at

2025-01-03 09:22:19

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: agm063484547).

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 agm063484547
data_agm063484547
_cell_length_a     7.11029
_cell_length_b     7.11029
_cell_length_c     13.35954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       675.40768
_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 0.70032 0.29968 0.33283 1.00000
  Ac2 Ac 0.29968 0.70032 0.33283 1.00000
  Ac3 Ac 0.79968 0.79968 0.83283 1.00000
  Ac4 Ac 0.20032 0.20032 0.83283 1.00000
  Ac5 Ac 0.69904 0.30096 0.00000 1.00000
  Ac6 Ac 0.30096 0.69904 0.00000 1.00000
  Ac7 Ac 0.80096 0.80096 0.50000 1.00000
  Ac8 Ac 0.19904 0.19904 0.50000 1.00000
  Ac9 Ac 0.29968 0.70032 0.66717 1.00000
  Ac10 Ac 0.70032 0.29968 0.66717 1.00000
  Ac11 Ac 0.20032 0.20032 0.16717 1.00000
  Ac12 Ac 0.79968 0.79968 0.16717 1.00000
  Ir1 Ir 0.00000 0.00000 0.66662 1.00000
  Ir2 Ir 0.50000 0.50000 0.16662 1.00000
  Ir3 Ir 0.00000 0.00000 0.33338 1.00000
  Ir4 Ir 0.50000 0.50000 0.83338 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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