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PuCo2H7

Alexandria ALEX

Alex-ID: agm006207266 · Space group: P2 (#3)

Basic Information

Formula
PuCo2H7
Alex-ID
agm006207266
Elements
3
Sites
10
Space group
P2 (#3)
Crystal system
monoclinic
Volume
68.86
ų
Cell a
4.5396
Å
Cell b
2.8351
Å
Cell c
7.0153
Å
α angle
102.63
°
β angle
82.15
°
γ angle
128.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo2H7
H
7.00 · 70.0%
Co
2.00 · 20.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.0622
eV/atom
Corrected total energy
-51.8793
eV
Raw total energy
-51.8793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.3837
Total magnetisation
5.7367
μB

Additional Information

Prototype ID

AB2C7_578_spg10

Decomposition

Pu(CoH3)2 H2

Computed at

2023-12-18 03:56:21

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: agm006207266).

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 agm006207266
data_agm006207266
_cell_length_a     4.53958
_cell_length_b     2.83510
_cell_length_c     7.01527
_cell_angle_alpha  102.63439
_cell_angle_beta   82.15273
_cell_angle_gamma  128.59254
_cell_volume       68.86026
_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 0.65325 0.27266 0.43597 1.00000
  H2 H 0.65246 0.79717 0.55807 1.00000
  H3 H 0.44488 0.70868 0.79707 1.00000
  H4 H 0.97118 0.00565 0.27471 1.00000
  H5 H 0.19905 0.58331 0.49691 1.00000
  H6 H 0.44494 0.94599 0.19643 1.00000
  H7 H 0.97087 0.70095 0.71872 1.00000
  Co1 Co 0.47301 0.16252 0.66573 1.00000
  Co2 Co 0.47313 0.54846 0.32771 1.00000
  Pu1 Pu 0.94962 0.33198 0.99685 1.00000
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