Navigation

HEAS Data Platform · Materials Science Database

Pa2Si7Ir12

Alexandria ALEX

Alex-ID: agm005661733 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Si7Ir12
Alex-ID
agm005661733
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
323.64
ų
Cell a
3.8784
Å
Cell b
9.8161
Å
Cell c
9.8161
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Si7Ir12
Pa
2.00 · 9.5%
Si
7.00 · 33.3%
Ir
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.7996
eV/atom
Corrected total energy
-180.0819
eV
Raw total energy
-180.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
9.5387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pa(Si2Ir3)2 Si2Ir3 PaIr3

Computed at

2023-06-21 09:05:17.396458

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: agm005661733).

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 agm005661733
data_agm005661733
_cell_length_a     3.87837
_cell_length_b     9.81609
_cell_length_c     9.81608
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.63573
_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 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.04349 0.77773 1.00000
  Si3 Si 0.00000 0.73424 0.95651 1.00000
  Si4 Si 0.00000 0.22227 0.26576 1.00000
  Si5 Si 0.50000 0.62527 0.55815 1.00000
  Si6 Si 0.50000 0.93288 0.37473 1.00000
  Si7 Si 0.50000 0.44185 0.06712 1.00000
  Ir1 Ir 0.50000 0.88386 0.59668 1.00000
  Ir2 Ir 0.50000 0.71282 0.11614 1.00000
  Ir3 Ir 0.50000 0.40332 0.28718 1.00000
  Ir4 Ir 0.50000 0.21083 0.80907 1.00000
  Ir5 Ir 0.50000 0.59823 0.78917 1.00000
  Ir6 Ir 0.50000 0.19093 0.40177 1.00000
  Ir7 Ir 0.00000 0.05995 0.54165 1.00000
  Ir8 Ir 0.00000 0.48170 0.94005 1.00000
  Ir9 Ir 0.00000 0.45835 0.51830 1.00000
  Ir10 Ir 0.00000 0.78314 0.73785 1.00000
  Ir11 Ir 0.00000 0.95471 0.21686 1.00000
  Ir12 Ir 0.00000 0.26215 0.04529 1.00000
Get direct link