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P2H7Ir

Alexandria ALEX

Alex-ID: agm006201550 · Space group: C2/m (#12)

Basic Information

Formula
P2H7Ir
Alex-ID
agm006201550
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.52
ų
Cell a
4.4082
Å
Cell b
6.6164
Å
Cell c
6.3248
Å
α angle
61.21
°
β angle
44.09
°
γ angle
44.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H7Ir
P
2.00 · 20.0%
Ir
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3036
eV/atom
Formation energy
0.0891
eV/atom
Corrected total energy
-41.4680
eV
Raw total energy
-41.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1884
eV
DOS at Fermi level
1.1930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_415_spg12

Decomposition

P2Ir H2

Computed at

2023-11-30 01:37:57

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: agm006201550).

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 agm006201550
data_agm006201550
_cell_length_a     4.40820
_cell_length_b     6.61643
_cell_length_c     6.32477
_cell_angle_alpha  61.21085
_cell_angle_beta   44.09035
_cell_angle_gamma  44.34154
_cell_volume       89.51522
_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 0.91217 0.84063 0.62461 1.00000
  P2 P 0.08784 0.15937 0.37539 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50001 0.50000 1.00000
  H2 H 0.01201 0.82337 0.32262 1.00000
  H3 H 0.98729 0.17734 0.15799 1.00000
  H4 H 0.01271 0.82266 0.84201 1.00000
  H5 H 0.38424 0.61353 0.00160 1.00000
  H6 H 0.61576 0.38647 0.99840 1.00000
  H7 H 0.98799 0.17663 0.67738 1.00000
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