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Pa3Sb4Ir3

Alexandria ALEX

Alex-ID: agm005682235 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pa3Sb4Ir3
Alex-ID
agm005682235
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
452.65
ų
Cell a
8.3778
Å
Cell b
8.3778
Å
Cell c
8.3778
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sb4Ir3
Pa
6.00 · 30.0%
Sb
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7965
eV/atom
Corrected total energy
-159.0666
eV
Raw total energy
-159.0666
eV

Electronic Structure

Indirect band gap
0.3058
eV
Direct band gap
0.5690
eV
DOS at Fermi level
-1.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Pa3Sb4Ir3

Computed at

2023-06-29 09:04:05.941378

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: agm005682235).

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 agm005682235
data_agm005682235
_cell_length_a     8.37776
_cell_length_b     8.37776
_cell_length_c     8.37776
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       452.64887
_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 0.62500 0.75000 0.87500 1.00000
  Pa2 Pa 0.87500 0.25000 0.62500 1.00000
  Pa3 Pa 0.12500 0.37500 0.25000 1.00000
  Pa4 Pa 0.37500 0.12500 0.75000 1.00000
  Pa5 Pa 0.25000 0.87500 0.12500 1.00000
  Pa6 Pa 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 0.00000 1.00000 0.32501 1.00000
  Sb2 Sb 0.50000 0.32501 0.50000 1.00000
  Sb3 Sb 0.67499 0.17499 0.17499 1.00000
  Sb4 Sb 0.00000 1.00000 0.82501 1.00000
  Sb5 Sb 0.82501 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.82501 0.50000 1.00000
  Sb7 Sb 0.32501 0.50000 1.00000 1.00000
  Sb8 Sb 0.17499 0.67499 0.67499 1.00000
  Ir1 Ir 0.12500 0.75000 0.37500 1.00000
  Ir2 Ir 0.37500 0.25000 0.12500 1.00000
  Ir3 Ir 0.62500 0.87500 0.25000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ir5 Ir 0.25000 0.37500 0.62500 1.00000
  Ir6 Ir 0.75000 0.12500 0.87500 1.00000
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