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PuCo2H8Se

Alexandria ALEX

Alex-ID: agm007490076 · Space group: Cm (#8)

Basic Information

Formula
PuCo2H8Se
Alex-ID
agm007490076
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.73
ų
Cell a
4.7654
Å
Cell b
4.7654
Å
Cell c
6.0119
Å
α angle
67.24
°
β angle
67.24
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo2H8Se
Pu
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-60.3569
eV
Raw total energy
-60.3569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.0954
Total magnetisation
-5.9085
μB

Additional Information

Prototype ID

ABC2D8_1952_spg8

Decomposition

PuHSe CoH H2

Computed at

2024-02-08 11:11:43

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: agm007490076).

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 agm007490076
data_agm007490076
_cell_length_a     4.76538
_cell_length_b     4.76538
_cell_length_c     6.01189
_cell_angle_alpha  67.23920
_cell_angle_beta   67.23920
_cell_angle_gamma  59.95263
_cell_volume       105.73440
_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 0.10027 0.10027 0.68657 1.00000
  Co1 Co 0.33072 0.33072 0.00531 1.00000
  Co2 Co 0.65909 0.65909 0.02091 1.00000
  H1 H 0.24218 0.24218 0.28506 1.00000
  H2 H 0.98725 0.29933 0.04002 1.00000
  H3 H 0.75289 0.75289 0.73580 1.00000
  H4 H 0.29982 0.67229 0.03906 1.00000
  H5 H 0.67229 0.29982 0.03906 1.00000
  H6 H 0.67074 0.98648 0.04245 1.00000
  H7 H 0.29933 0.98725 0.04002 1.00000
  H8 H 0.98648 0.67074 0.04245 1.00000
  Se1 Se 0.48671 0.48671 0.52361 1.00000
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