Navigation

HEAS Data Platform · Materials Science Database

P2Ir3

Alexandria ALEX

Alex-ID: agm005506871 · Space group: Fdd2 (#43)

Basic Information

Formula
P2Ir3
Alex-ID
agm005506871
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
145.70
ų
Cell a
8.0744
Å
Cell b
6.1832
Å
Cell c
6.0791
Å
α angle
82.36
°
β angle
49.37
°
γ angle
48.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Ir3
P
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2565
eV/atom
Formation energy
-0.2056
eV/atom
Corrected total energy
-76.8613
eV
Raw total energy
-76.8613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
4.6836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_502_spg43

Decomposition

PIr2 P2Ir

Computed at

2023-03-20 12:22:05.439833

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: agm005506871).

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 agm005506871
data_agm005506871
_cell_length_a     8.07435
_cell_length_b     6.18315
_cell_length_c     6.07915
_cell_angle_alpha  82.36183
_cell_angle_beta   49.37456
_cell_angle_gamma  48.26361
_cell_volume       145.69617
_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 0.21891 0.87006 0.42919 1.00000
  P2 P 0.48185 0.42919 0.87006 1.00000
  P3 P 0.37994 0.03109 0.76815 1.00000
  P4 P 0.82081 0.76815 0.03109 1.00000
  Ir1 Ir 0.78903 0.48490 0.32025 1.00000
  Ir2 Ir 0.40582 0.32025 0.48490 1.00000
  Ir3 Ir 0.76510 0.46097 0.84418 1.00000
  Ir4 Ir 0.92975 0.84418 0.46097 1.00000
  Ir5 Ir 0.10440 0.89560 0.89560 1.00000
  Ir6 Ir 0.35440 0.14560 0.14560 1.00000
Get direct link