Ac9(AgIr2)2

Alexandria ALEX

Alex-ID: agm005644104 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Ac9(AgIr2)2

Alex-ID

agm005644104

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

1,081.91

Å³

Cell a

7.6448

Cell b

7.6443

Cell c

21.3783

α angle

90.00

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac9(AgIr2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0598

eV/atom

Formation energy

-0.4752

eV/atom

Corrected total energy

-170.5021

Raw total energy

-170.5021

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

20.9333

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Ac2Ir AcAg2

Computed at

2023-06-15 11:49:52.360975

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: agm005644104).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644104
data_agm005644104
_cell_length_a     7.64475
_cell_length_b     7.64434
_cell_length_c     21.37825
_cell_angle_alpha  90.00322
_cell_angle_beta   90.00262
_cell_angle_gamma  59.99627
_cell_volume       1081.90695
_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 0.00022 0.36626 0.75003 1.00000
  Ac2 Ac 0.36651 0.63358 0.74997 1.00000
  Ac3 Ac 0.63379 0.99987 0.74995 1.00000
  Ac4 Ac 0.99978 0.63374 0.24997 1.00000
  Ac5 Ac 0.63349 0.36642 0.25003 1.00000
  Ac6 Ac 0.36621 0.00013 0.25005 1.00000
  Ac7 Ac 0.65221 0.98675 0.42016 1.00000
  Ac8 Ac 0.98676 0.36106 0.42012 1.00000
  Ac9 Ac 0.36103 0.65222 0.42014 1.00000
  Ac10 Ac 0.63889 0.01324 0.07989 1.00000
  Ac11 Ac 0.34787 0.63892 0.07989 1.00000
  Ac12 Ac 0.01326 0.34779 0.07985 1.00000
  Ac13 Ac 0.34779 0.01325 0.57984 1.00000
  Ac14 Ac 0.01324 0.63894 0.57988 1.00000
  Ac15 Ac 0.63897 0.34778 0.57986 1.00000
  Ac16 Ac 0.36111 0.98676 0.92011 1.00000
  Ac17 Ac 0.65213 0.36108 0.92011 1.00000
  Ac18 Ac 0.98674 0.65221 0.92015 1.00000
  Ag1 Ag 0.99988 0.99999 0.32785 1.00000
  Ag2 Ag 0.99995 0.00011 0.17216 1.00000
  Ag3 Ag 0.00012 0.00001 0.67215 1.00000
  Ag4 Ag 0.00005 0.99989 0.82784 1.00000
  Ir1 Ir 0.33336 0.33334 0.99450 1.00000
  Ir2 Ir 0.33331 0.33337 0.49449 1.00000
  Ir3 Ir 0.66664 0.66666 0.00550 1.00000
  Ir4 Ir 0.33325 0.33337 0.17025 1.00000
  Ir5 Ir 0.66669 0.66663 0.50551 1.00000
  Ir6 Ir 0.66659 0.66672 0.32978 1.00000
  Ir7 Ir 0.33341 0.33328 0.67022 1.00000
  Ir8 Ir 0.66675 0.66663 0.82975 1.00000

Get direct link