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PuCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007461849 · Space group: C2/m (#12)

Basic Information

Formula
PuCd(H4Pt)2
Alex-ID
agm007461849
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.65
ų
Cell a
4.5068
Å
Cell b
4.7346
Å
Cell c
7.3730
Å
α angle
71.23
°
β angle
71.80
°
γ angle
58.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd(H4Pt)2
Pu
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.1805
eV/atom
Corrected total energy
-55.5152
eV
Raw total energy
-55.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.5402
Total magnetisation
-5.5487
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

CdH6Pt PuH6Pt CdHPt

Computed at

2024-03-26 07:34:11.098043

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: agm007461849).

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 agm007461849
data_agm007461849
_cell_length_a     4.50682
_cell_length_b     4.73457
_cell_length_c     7.37301
_cell_angle_alpha  71.23343
_cell_angle_beta   71.79689
_cell_angle_gamma  58.24470
_cell_volume       124.64545
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.05077 0.04894 0.84743 1.00000
  H2 H 0.71003 0.65464 0.48046 1.00000
  H3 H 0.94923 0.95106 0.15257 1.00000
  H4 H 0.28997 0.34536 0.51954 1.00000
  H5 H 0.95113 0.44925 0.15113 1.00000
  H6 H 0.04887 0.55075 0.84887 1.00000
  H7 H 0.49128 0.42847 0.15402 1.00000
  H8 H 0.50872 0.57153 0.84598 1.00000
  Pt1 Pt 0.08844 0.56008 0.29291 1.00000
  Pt2 Pt 0.91156 0.43992 0.70709 1.00000
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