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Ca2Al3Ir

Alexandria ALEX

Alex-ID: agm005685314 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Al3Ir
Alex-ID
agm005685314
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.73
ų
Cell a
5.5368
Å
Cell b
5.5368
Å
Cell c
5.4661
Å
α angle
90.00
°
β angle
120.24
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al3Ir
Ca
2.00 · 33.3%
Al
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.5061
eV/atom
Corrected total energy
-27.1383
eV
Raw total energy
-27.1383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.5896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ca2Al3Ir

Computed at

2023-08-07 03:12:32.209069

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: agm005685314).

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 agm005685314
data_agm005685314
_cell_length_a     5.53681
_cell_length_b     5.53681
_cell_length_c     5.46614
_cell_angle_alpha  90.00444
_cell_angle_beta   120.24247
_cell_angle_gamma  120.17828
_cell_volume       117.72870
_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
  Ca1 Ca 0.74465 0.37226 0.11691 1.00000
  Ca2 Ca 0.25535 0.62774 0.88309 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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