Ac9(Ir2Rh)2

Alexandria ALEX

Alex-ID: agm005644970 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Ac9(Ir2Rh)2

Alex-ID

agm005644970

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

1,005.66

Å³

Cell a

7.4886

Cell b

7.4886

Cell c

20.7069

α angle

90.00

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac9(Ir2Rh)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0177

eV/atom

Formation energy

-0.6113

eV/atom

Corrected total energy

-192.5847

Raw total energy

-192.5847

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

11.2030

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

Ac7Ir5 Ac2Ir AcRh

Computed at

2023-06-17 02:26:43.587962

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: agm005644970).

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 agm005644970
data_agm005644970
_cell_length_a     7.48864
_cell_length_b     7.48862
_cell_length_c     20.70689
_cell_angle_alpha  89.99930
_cell_angle_beta   89.99916
_cell_angle_gamma  60.00017
_cell_volume       1005.66062
_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 0.00016 0.32901 0.75000 1.00000
  Ac2 Ac 0.32925 0.67080 0.75001 1.00000
  Ac3 Ac 0.67106 0.99990 0.75000 1.00000
  Ac4 Ac 0.99984 0.67099 0.25000 1.00000
  Ac5 Ac 0.67075 0.32920 0.24999 1.00000
  Ac6 Ac 0.32894 0.00010 0.25000 1.00000
  Ac7 Ac 0.66494 0.99280 0.41670 1.00000
  Ac8 Ac 0.99270 0.34228 0.41669 1.00000
  Ac9 Ac 0.34212 0.66511 0.41671 1.00000
  Ac10 Ac 0.65769 0.00726 0.08330 1.00000
  Ac11 Ac 0.33490 0.65780 0.08330 1.00000
  Ac12 Ac 0.00719 0.33497 0.08329 1.00000
  Ac13 Ac 0.33506 0.00720 0.58330 1.00000
  Ac14 Ac 0.00730 0.65772 0.58331 1.00000
  Ac15 Ac 0.65788 0.33489 0.58329 1.00000
  Ac16 Ac 0.34231 0.99274 0.91670 1.00000
  Ac17 Ac 0.66510 0.34220 0.91670 1.00000
  Ac18 Ac 0.99281 0.66503 0.91671 1.00000
  Ir1 Ir 0.33334 0.33333 0.99693 1.00000
  Ir2 Ir 0.33331 0.33335 0.49694 1.00000
  Ir3 Ir 0.66666 0.66667 0.00307 1.00000
  Ir4 Ir 0.33320 0.33340 0.17005 1.00000
  Ir5 Ir 0.66669 0.66665 0.50306 1.00000
  Ir6 Ir 0.66652 0.66676 0.32996 1.00000
  Ir7 Ir 0.33348 0.33324 0.67004 1.00000
  Ir8 Ir 0.66680 0.66660 0.82995 1.00000
  Rh1 Rh 0.99983 0.00011 0.33323 1.00000
  Rh2 Rh 0.99984 0.00008 0.16678 1.00000
  Rh3 Rh 0.00017 0.99989 0.66677 1.00000
  Rh4 Rh 0.00016 0.99992 0.83322 1.00000

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