Navigation

HEAS Data Platform · Materials Science Database

PH7Ir2

Alexandria ALEX

Alex-ID: agm006201552 · Space group: P-1 (#2)

Basic Information

Formula
PH7Ir2
Alex-ID
agm006201552
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.87
ų
Cell a
4.6674
Å
Cell b
16.2227
Å
Cell c
3.2526
Å
α angle
62.35
°
β angle
46.47
°
γ angle
34.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH7Ir2
P
1.00 · 10.0%
Ir
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-44.5563
eV
Raw total energy
-44.5563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1006
eV
DOS at Fermi level
1.3994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1205_spg1

Decomposition

H2 PIr2

Computed at

2023-12-01 05:18:28

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: agm006201552).

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 agm006201552
data_agm006201552
_cell_length_a     4.66742
_cell_length_b     16.22268
_cell_length_c     3.25262
_cell_angle_alpha  62.34853
_cell_angle_beta   46.47437
_cell_angle_gamma  34.17536
_cell_volume       96.87363
_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
  Ir1 Ir 0.80286 0.75183 0.75284 1.00000
  Ir2 Ir 0.19714 0.24817 0.24716 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.44762 0.70736 0.21877 1.00000
  H3 H 0.49836 0.44112 0.45294 1.00000
  H4 H 0.50164 0.55888 0.54706 1.00000
  H5 H 0.84566 0.70711 0.30959 1.00000
  H6 H 0.15434 0.29289 0.69041 1.00000
  H7 H 0.55238 0.29264 0.78123 1.00000
Get direct link