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Ac7Ir3Ru

Alexandria ALEX

Alex-ID: agm005961924 · Space group: Cm (#8)

Basic Information

Formula
Ac7Ir3Ru
Alex-ID
agm005961924
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
356.03
ų
Cell a
7.2677
Å
Cell b
7.3282
Å
Cell c
7.3280
Å
α angle
108.03
°
β angle
99.67
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Ir3Ru
Ac
7.00 · 63.6%
Ir
3.00 · 27.3%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-69.0316
eV
Raw total energy
-69.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
6.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_375_spg8

Decomposition

Ac2Ir Ru Ac2Ru

Computed at

2023-08-14 02:29:59.774074

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: agm005961924).

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 agm005961924
data_agm005961924
_cell_length_a     7.26773
_cell_length_b     7.32824
_cell_length_c     7.32802
_cell_angle_alpha  108.02691
_cell_angle_beta   99.66853
_cell_angle_gamma  99.42715
_cell_volume       356.03386
_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 0.14954 0.08835 0.08778 1.00000
  Ac2 Ac 0.28688 0.11549 0.62444 1.00000
  Ac3 Ac 0.72794 0.38979 0.07266 1.00000
  Ac4 Ac 0.28794 0.62476 0.11491 1.00000
  Ac5 Ac 0.18080 0.58322 0.58213 1.00000
  Ac6 Ac 0.72783 0.07154 0.39132 1.00000
  Ac7 Ac 0.71978 0.69903 0.70242 1.00000
  Ir1 Ir 0.99724 0.79293 0.31798 1.00000
  Ir2 Ir 0.46616 0.93090 0.93077 1.00000
  Ir3 Ir 0.99650 0.32126 0.79251 1.00000
  Ru1 Ru 0.45940 0.38273 0.38309 1.00000
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