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P5Ir3

Alexandria ALEX

Alex-ID: agm005522011 · Space group: P6_3/mcm (#193)

Basic Information

Formula
P5Ir3
Alex-ID
agm005522011
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
237.79
ų
Cell a
7.5494
Å
Cell b
7.5494
Å
Cell c
4.8178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P5Ir3
P
10.00 · 62.5%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.7886
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-105.4563
eV
Raw total energy
-105.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
8.4143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

PIr2 P2Ir

Computed at

2023-07-27 19:12:32

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: agm005522011).

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 agm005522011
data_agm005522011
_cell_length_a     7.54935
_cell_length_b     7.54935
_cell_length_c     4.81784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.79494
_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 0.33333 0.66667 0.00000 1.00000
  P2 P 0.66667 0.33333 0.50000 1.00000
  P3 P 0.66667 0.33333 0.00000 1.00000
  P4 P 0.33333 0.66667 0.50000 1.00000
  P5 P 0.27704 0.00000 0.25000 1.00000
  P6 P 0.72296 0.00000 0.75000 1.00000
  P7 P 0.00000 0.27704 0.25000 1.00000
  P8 P 0.72296 0.72296 0.25000 1.00000
  P9 P 0.27704 0.27704 0.75000 1.00000
  P10 P 0.00000 0.72296 0.75000 1.00000
  Ir1 Ir 0.63131 0.00000 0.25000 1.00000
  Ir2 Ir 0.36869 0.00000 0.75000 1.00000
  Ir3 Ir 0.00000 0.63131 0.25000 1.00000
  Ir4 Ir 0.36869 0.36869 0.25000 1.00000
  Ir5 Ir 0.63131 0.63131 0.75000 1.00000
  Ir6 Ir 0.00000 0.36869 0.75000 1.00000
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