Al3(IrSe3)2

Alexandria ALEX

Alex-ID: agm005612596 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Al3(IrSe3)2

Alex-ID

agm005612596

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

532.44

Å³

Cell a

6.5348

Cell b

6.7550

Cell c

14.2237

α angle

78.95

β angle

76.72

γ angle

61.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al3(IrSe3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.5211

eV/atom

Formation energy

-0.1583

eV/atom

Corrected total energy

-103.2875

Raw total energy

-103.2875

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.8229

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_217_spg15

Decomposition

Al2Se3 AlIr IrSe2

Computed at

2023-06-12 08:08:46.476466

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: agm005612596).

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 agm005612596
data_agm005612596
_cell_length_a     6.53482
_cell_length_b     6.75498
_cell_length_c     14.22370
_cell_angle_alpha  78.95102
_cell_angle_beta   76.71938
_cell_angle_gamma  61.07235
_cell_volume       532.44057
_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
  Al1 Al 0.04106 0.03929 0.75772 1.00000
  Al2 Al 0.56747 0.25000 0.75000 1.00000
  Al3 Al 0.83808 0.46071 0.74228 1.00000
  Al4 Al 0.16192 0.53929 0.25772 1.00000
  Al5 Al 0.95894 0.96071 0.24228 1.00000
  Al6 Al 0.43253 0.75000 0.25000 1.00000
  Ir1 Ir 0.33307 0.83231 0.99955 1.00000
  Ir2 Ir 0.83507 0.33231 0.49955 1.00000
  Ir3 Ir 0.66693 0.16769 0.00045 1.00000
  Ir4 Ir 0.16493 0.66769 0.50045 1.00000
  Se1 Se 0.02826 0.84212 0.91419 1.00000
  Se2 Se 0.37279 0.17771 0.90835 1.00000
  Se3 Se 0.68128 0.52294 0.90895 1.00000
  Se4 Se 0.21544 0.34212 0.41419 1.00000
  Se5 Se 0.88683 0.02294 0.40895 1.00000
  Se6 Se 0.54115 0.67771 0.40834 1.00000
  Se7 Se 0.97174 0.15788 0.08581 1.00000
  Se8 Se 0.62721 0.82229 0.09165 1.00000
  Se9 Se 0.31872 0.47706 0.09105 1.00000
  Se10 Se 0.78456 0.65788 0.58581 1.00000
  Se11 Se 0.11317 0.97706 0.59105 1.00000
  Se12 Se 0.45885 0.32229 0.59166 1.00000

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