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PuCd(H4Ir)2

Alexandria ALEX

Alex-ID: agm004894075 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PuCd(H4Ir)2
Alex-ID
agm004894075
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.22
ų
Cell a
4.9448
Å
Cell b
4.9448
Å
Cell c
6.3126
Å
α angle
66.94
°
β angle
66.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd(H4Ir)2
Pu
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-59.5127
eV
Raw total energy
-59.5127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
13.5766
Total magnetisation
-6.0257
μB

Additional Information

Prototype ID

ABC2D8_700_spg166

Decomposition

Cd2H4Ir PuH6Ir Ir

Computed at

2023-01-01 22:27:25.219018

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: agm004894075).

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 agm004894075
data_agm004894075
_cell_length_a     4.94476
_cell_length_b     4.94476
_cell_length_c     6.31256
_cell_angle_alpha  66.94215
_cell_angle_beta   66.94215
_cell_angle_gamma  60.00000
_cell_volume       119.21678
_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
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.19339 0.19339 0.41983 1.00000
  H2 H 0.54472 0.40308 0.15948 1.00000
  H3 H 0.80661 0.80661 0.58017 1.00000
  H4 H 0.89272 0.54472 0.15948 1.00000
  H5 H 0.10728 0.45528 0.84052 1.00000
  H6 H 0.40308 0.89272 0.15948 1.00000
  H7 H 0.59692 0.10728 0.84052 1.00000
  H8 H 0.45528 0.59692 0.84052 1.00000
  Ir1 Ir 0.29256 0.29256 0.12231 1.00000
  Ir2 Ir 0.70744 0.70744 0.87769 1.00000
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