Navigation

HEAS Data Platform · Materials Science Database

Si2PIr2

Alexandria ALEX

Alex-ID: agm002945985 · Space group: I4/mmm (#139)

Basic Information

Formula
Si2PIr2
Alex-ID
agm002945985
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.08
ų
Cell a
4.0844
Å
Cell b
4.0844
Å
Cell c
5.5505
Å
α angle
68.41
°
β angle
68.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2PIr2
P
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6134
eV/atom
Formation energy
-0.0635
eV/atom
Corrected total energy
-34.2952
eV
Raw total energy
-34.2952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

Si4Ir3 P2Ir

Computed at

2023-03-26 19:48:42.941416

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: agm002945985).

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 agm002945985
data_agm002945985
_cell_length_a     4.08445
_cell_length_b     4.08445
_cell_length_c     5.55054
_cell_angle_alpha  68.41184
_cell_angle_beta   68.41184
_cell_angle_gamma  90.00000
_cell_volume       79.07530
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.38099 0.38099 0.23802 1.00000
  Si2 Si 0.61901 0.61901 0.76198 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
Get direct link