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PuCd2H7

Alexandria ALEX

Alex-ID: agm006197486 · Space group: Imm2 (#44)

Basic Information

Formula
PuCd2H7
Alex-ID
agm006197486
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
99.80
ų
Cell a
6.5553
Å
Cell b
6.5572
Å
Cell c
6.5559
Å
α angle
145.62
°
β angle
39.11
°
γ angle
126.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd2H7
H
7.00 · 70.0%
Pu
1.00 · 10.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-39.4142
eV
Raw total energy
-39.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
4.8356
Total magnetisation
4.9326
μB

Additional Information

Prototype ID

AB2C7_870_spg1

Decomposition

CdH4 Cd PuH3

Computed at

2023-10-29 14:25:36

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: agm006197486).

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 agm006197486
data_agm006197486
_cell_length_a     6.55526
_cell_length_b     6.55720
_cell_length_c     6.55585
_cell_angle_alpha  145.61802
_cell_angle_beta   39.11444
_cell_angle_gamma  126.97886
_cell_volume       99.79508
_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
  H1 H 0.18483 0.85585 0.23525 1.00000
  H2 H 0.90741 0.76771 0.60093 1.00000
  H3 H 0.49635 0.26768 0.51187 1.00000
  H4 H 0.10400 0.16594 0.00815 1.00000
  H5 H 0.73095 0.94350 0.60080 1.00000
  H6 H 0.31980 0.44363 0.51178 1.00000
  H7 H 0.72148 0.54615 0.00709 1.00000
  Pu1 Pu 0.93085 0.35571 0.98919 1.00000
  Cd1 Cd 0.26266 0.01078 0.00133 1.00000
  Cd2 Cd 0.57405 0.70044 0.00178 1.00000
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