Ac9(Ir2Au)2

Alexandria ALEX

Alex-ID: agm005644533 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Ac9(Ir2Au)2

Alex-ID

agm005644533

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

1,073.39

Å³

Cell a

7.6385

Cell b

7.6378

Cell c

21.2465

α angle

90.00

β angle

90.00

γ angle

59.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac9(Ir2Au)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0423

eV/atom

Formation energy

-0.6345

eV/atom

Corrected total energy

-176.9834

Raw total energy

-176.9834

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0041

DOS at Fermi level

20.7367

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Ac3IrAu2 Ac2Ir

Computed at

2023-06-16 22:21:28.371413

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: agm005644533).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644533
data_agm005644533
_cell_length_a     7.63851
_cell_length_b     7.63777
_cell_length_c     21.24654
_cell_angle_alpha  90.00230
_cell_angle_beta   90.00198
_cell_angle_gamma  59.99131
_cell_volume       1073.38691
_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 0.00036 0.34361 0.75003 1.00000
  Ac2 Ac 0.34417 0.65597 0.74999 1.00000
  Ac3 Ac 0.65644 0.99975 0.74998 1.00000
  Ac4 Ac 0.99964 0.65639 0.24997 1.00000
  Ac5 Ac 0.65583 0.34403 0.25001 1.00000
  Ac6 Ac 0.34356 0.00025 0.25002 1.00000
  Ac7 Ac 0.65124 0.98351 0.41904 1.00000
  Ac8 Ac 0.98346 0.36527 0.41902 1.00000
  Ac9 Ac 0.36512 0.65138 0.41906 1.00000
  Ac10 Ac 0.63467 0.01652 0.08099 1.00000
  Ac11 Ac 0.34858 0.63494 0.08095 1.00000
  Ac12 Ac 0.01643 0.34875 0.08095 1.00000
  Ac13 Ac 0.34876 0.01649 0.58096 1.00000
  Ac14 Ac 0.01654 0.63473 0.58098 1.00000
  Ac15 Ac 0.63488 0.34862 0.58094 1.00000
  Ac16 Ac 0.36533 0.98348 0.91901 1.00000
  Ac17 Ac 0.65142 0.36506 0.91905 1.00000
  Ac18 Ac 0.98357 0.65125 0.91905 1.00000
  Ir1 Ir 0.33338 0.33334 0.99258 1.00000
  Ir2 Ir 0.33330 0.33337 0.49256 1.00000
  Ir3 Ir 0.66662 0.66666 0.00742 1.00000
  Ir4 Ir 0.33308 0.33351 0.17372 1.00000
  Ir5 Ir 0.66670 0.66663 0.50744 1.00000
  Ir6 Ir 0.66648 0.66682 0.32628 1.00000
  Ir7 Ir 0.33352 0.33318 0.67372 1.00000
  Ir8 Ir 0.66692 0.66649 0.82628 1.00000
  Au1 Au 0.99977 0.00011 0.33862 1.00000
  Au2 Au 0.99981 0.00020 0.16139 1.00000
  Au3 Au 0.00023 0.99989 0.66138 1.00000
  Au4 Au 0.00019 0.99980 0.83861 1.00000

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