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PmH4Ir

Alexandria ALEX

Alex-ID: agm005771930 · Space group: Cmcm (#63)

Basic Information

Formula
PmH4Ir
Alex-ID
agm005771930
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.69
ų
Cell a
3.8665
Å
Cell b
4.9920
Å
Cell c
6.3966
Å
α angle
90.00
°
β angle
107.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH4Ir
Pm
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.5433
eV/atom
Corrected total energy
-59.6605
eV
Raw total energy
-59.6605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
2.1180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

PmH3Ir PmH6Ir

Computed at

2023-07-10 00:26:44.830341

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: agm005771930).

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 agm005771930
data_agm005771930
_cell_length_a     3.86645
_cell_length_b     4.99196
_cell_length_c     6.39661
_cell_angle_alpha  90.00000
_cell_angle_beta   107.59140
_cell_angle_gamma  90.00000
_cell_volume       117.68845
_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 0.36995 0.75000 0.73990 1.00000
  Pm2 Pm 0.63005 0.25000 0.26010 1.00000
  H1 H 0.19557 0.48914 0.39114 1.00000
  H2 H 0.80443 0.51086 0.60886 1.00000
  H3 H 0.19557 0.01086 0.39114 1.00000
  H4 H 0.80443 0.98914 0.60886 1.00000
  H5 H 0.60219 0.75000 0.20438 1.00000
  H6 H 0.39781 0.25000 0.79562 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.10551 0.75000 0.21101 1.00000
  Ir2 Ir 0.89449 0.25000 0.78899 1.00000
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