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PmCu(H3Ir)2

Alexandria ALEX

Alex-ID: agm007501262 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
PmCu(H3Ir)2
Alex-ID
agm007501262
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.31
ų
Cell a
4.9908
Å
Cell b
4.9908
Å
Cell c
6.6256
Å
α angle
53.30
°
β angle
53.30
°
γ angle
54.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu(H3Ir)2
Pm
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
-0.2611
eV/atom
Corrected total energy
-48.6825
eV
Raw total energy
-48.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
2.1029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

PmH6Ir Ir Cu

Computed at

2024-03-05 14:27:17.066130

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: agm007501262).

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 agm007501262
data_agm007501262
_cell_length_a     4.99081
_cell_length_b     4.99081
_cell_length_c     6.62557
_cell_angle_alpha  53.30272
_cell_angle_beta   53.30272
_cell_angle_gamma  54.31673
_cell_volume       99.31298
_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 0.88617 0.88617 0.55571 1.00000
  Cu1 Cu 0.05373 0.05373 0.94887 1.00000
  H1 H 0.82399 0.30989 0.71165 1.00000
  H2 H 0.48261 0.93172 0.19076 1.00000
  H3 H 0.93172 0.48261 0.19076 1.00000
  H4 H 0.35031 0.35031 0.24188 1.00000
  H5 H 0.30989 0.82399 0.71165 1.00000
  H6 H 0.35631 0.35631 0.69532 1.00000
  Ir1 Ir 0.58146 0.58146 0.13976 1.00000
  Ir2 Ir 0.38834 0.38834 0.91749 1.00000
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