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Pa2Al2Si4Ir

Alexandria ALEX

Alex-ID: agm004568960 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pa2Al2Si4Ir
Alex-ID
agm004568960
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.90
ų
Cell a
6.0139
Å
Cell b
6.0139
Å
Cell c
6.0139
Å
α angle
92.44
°
β angle
118.60
°
γ angle
118.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Al2Si4Ir
Pa
2.00 · 22.2%
Al
2.00 · 22.2%
Si
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.5138
eV/atom
Corrected total energy
-61.6654
eV
Raw total energy
-61.6654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

PaSi2Ir PaSi2 Al21Ir8

Computed at

2022-06-19 09:47:21.031180

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: agm004568960).

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 agm004568960
data_agm004568960
_cell_length_a     6.01388
_cell_length_b     6.01388
_cell_length_c     6.01388
_cell_angle_alpha  92.44066
_cell_angle_beta   118.60103
_cell_angle_gamma  118.60103
_cell_volume       156.89548
_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 0.50000 0.75000 0.25000 1.00000
  Pa2 Pa 0.50000 0.25000 0.75000 1.00000
  Al1 Al 1.00000 0.70644 0.70644 1.00000
  Al2 Al 0.00000 0.29356 0.29356 1.00000
  Si1 Si 0.00000 0.72029 0.27971 1.00000
  Si2 Si 0.44059 0.72029 0.72029 1.00000
  Si3 Si 0.00000 0.27971 0.72029 1.00000
  Si4 Si 0.55941 0.27971 0.27971 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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