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Pm2(H2Ir)3

Alexandria ALEX

Alex-ID: agm006361908 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(H2Ir)3
Alex-ID
agm006361908
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.02
ų
Cell a
4.7956
Å
Cell b
5.9130
Å
Cell c
5.8464
Å
α angle
101.73
°
β angle
114.33
°
γ angle
113.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(H2Ir)3
Pm
2.00 · 18.2%
H
6.00 · 54.5%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.4323
eV/atom
Corrected total energy
-60.2785
eV
Raw total energy
-60.2785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_740_spg12

Decomposition

PmH6Ir PmIr2

Computed at

2024-02-24 15:39:04

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: agm006361908).

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 agm006361908
data_agm006361908
_cell_length_a     4.79555
_cell_length_b     5.91299
_cell_length_c     5.84642
_cell_angle_alpha  101.72849
_cell_angle_beta   114.33396
_cell_angle_gamma  113.72062
_cell_volume       124.02328
_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
  Pm1 Pm 0.52190 0.71251 0.33117 1.00000
  Pm2 Pm 0.47810 0.28749 0.66883 1.00000
  H1 H 0.06139 0.71565 0.94616 1.00000
  H2 H 0.60203 0.71619 0.94828 1.00000
  H3 H 0.93861 0.28435 0.05384 1.00000
  H4 H 0.39797 0.28381 0.05172 1.00000
  H5 H 0.88714 0.20799 0.56355 1.00000
  H6 H 0.11286 0.79201 0.43645 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75135 0.24240 0.26244 1.00000
  Ir3 Ir 0.24865 0.75760 0.73756 1.00000
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