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Pa3Al3TcIr2

Alexandria ALEX

Alex-ID: agm033587782 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pa3Al3TcIr2
Alex-ID
agm033587782
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
173.94
ų
Cell a
6.9174
Å
Cell b
6.9174
Å
Cell c
4.1973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al3TcIr2
Pa
3.00 · 33.3%
Al
3.00 · 33.3%
Tc
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.6979
eV/atom
Corrected total energy
-74.1022
eV
Raw total energy
-74.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Pa3Al3Tc2Ir PaAlIr

Computed at

2024-10-02 15:37:06.485472

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: agm033587782).

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 agm033587782
data_agm033587782
_cell_length_a     6.91743
_cell_length_b     6.91743
_cell_length_c     4.19728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.93541
_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 0.58518 0.58518 0.00000 1.00000
  Pa2 Pa 0.00000 0.41482 0.00000 1.00000
  Pa3 Pa 0.41482 0.00000 0.00000 1.00000
  Al1 Al 0.76488 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.76488 0.50000 1.00000
  Al3 Al 0.23512 0.23512 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66667 0.33333 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.50000 1.00000
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