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PaAl2Ir

Alexandria ALEX

Alex-ID: agm005691906 · Space group: Cmcm (#63)

Basic Information

Formula
PaAl2Ir
Alex-ID
agm005691906
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.05
ų
Cell a
4.2947
Å
Cell b
5.3394
Å
Cell c
7.0998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl2Ir
Pa
2.00 · 25.0%
Al
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.6964
eV/atom
Corrected total energy
-57.2731
eV
Raw total energy
-57.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
6.6993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Pa2(Al3Ir)3 PaAlIr PaAl2

Computed at

2023-07-11 18:19:07.467655

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: agm005691906).

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 agm005691906
data_agm005691906
_cell_length_a     4.29474
_cell_length_b     5.33944
_cell_length_c     7.09980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.72176
_cell_volume       149.05325
_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
  Pa1 Pa 0.92375 0.84762 0.25000 1.00000
  Pa2 Pa 0.07625 0.15238 0.75000 1.00000
  Al1 Al 0.36326 0.72660 0.55445 1.00000
  Al2 Al 0.63674 0.27340 0.44555 1.00000
  Al3 Al 0.36326 0.72660 0.94555 1.00000
  Al4 Al 0.63674 0.27340 0.05445 1.00000
  Ir1 Ir 0.79026 0.58042 0.75000 1.00000
  Ir2 Ir 0.20974 0.41958 0.25000 1.00000
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