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Pu2Cd3H10

Alexandria ALEX

Alex-ID: agm006287791 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu2Cd3H10
Alex-ID
agm006287791
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.85
ų
Cell a
10.0228
Å
Cell b
10.0228
Å
Cell c
6.6127
Å
α angle
81.42
°
β angle
81.42
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cd3H10
Pu
4.00 · 13.3%
Cd
6.00 · 20.0%
H
20.00 · 66.7%

Energy & Stability

Energy above hull
0.2693
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-127.8935
eV
Raw total energy
-127.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
29.0384
Total magnetisation
21.8974
μB

Additional Information

Prototype ID

A2B3C10_61_spg12

Decomposition

CdH4 Cd PuH3

Computed at

2024-10-15 11:46:42.709299

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: agm006287791).

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 agm006287791
data_agm006287791
_cell_length_a     10.02279
_cell_length_b     10.02279
_cell_length_c     6.61274
_cell_angle_alpha  81.42085
_cell_angle_beta   81.42085
_cell_angle_gamma  31.70093
_cell_volume       344.85299
_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 0.74210 0.74210 0.17679 1.00000
  Pu2 Pu 0.25790 0.25790 0.82321 1.00000
  Pu3 Pu 0.65610 0.65610 0.69175 1.00000
  Pu4 Pu 0.34390 0.34390 0.30825 1.00000
  Cd1 Cd 0.92224 0.92224 0.02457 1.00000
  Cd2 Cd 0.07776 0.07776 0.97543 1.00000
  Cd3 Cd 0.83948 0.83948 0.61106 1.00000
  Cd4 Cd 0.16052 0.16052 0.38894 1.00000
  Cd5 Cd 0.75193 0.24807 0.50000 1.00000
  Cd6 Cd 0.24807 0.75193 0.50000 1.00000
  H1 H 0.51824 0.20193 0.61699 1.00000
  H2 H 0.20193 0.51824 0.61699 1.00000
  H3 H 0.48176 0.79807 0.38301 1.00000
  H4 H 0.79807 0.48176 0.38301 1.00000
  H5 H 0.54582 0.10043 0.02845 1.00000
  H6 H 0.10043 0.54582 0.02845 1.00000
  H7 H 0.45418 0.89957 0.97155 1.00000
  H8 H 0.89957 0.45418 0.97155 1.00000
  H9 H 0.95429 0.95429 0.70245 1.00000
  H10 H 0.04571 0.04571 0.29755 1.00000
  H11 H 0.85002 0.85002 0.29915 1.00000
  H12 H 0.14998 0.14998 0.70085 1.00000
  H13 H 0.75793 0.75793 0.82856 1.00000
  H14 H 0.24207 0.24207 0.17144 1.00000
  H15 H 0.53958 0.53958 0.65631 1.00000
  H16 H 0.46042 0.46042 0.34369 1.00000
  H17 H 0.75513 0.24487 0.00000 1.00000
  H18 H 0.24487 0.75513 0.00000 1.00000
  H19 H 0.50000 0.00000 0.50000 1.00000
  H20 H 0.00000 0.50000 0.50000 1.00000
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