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PuCo(H4Pt)2

Alexandria ALEX

Alex-ID: agm007461672 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuCo(H4Pt)2
Alex-ID
agm007461672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.59
ų
Cell a
4.6663
Å
Cell b
4.6663
Å
Cell c
7.1557
Å
α angle
54.85
°
β angle
54.85
°
γ angle
66.26
°

Composition

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

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-61.4322
eV
Raw total energy
-61.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
13.9094
Total magnetisation
-5.1815
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

PuPt3 Pu(CoH3)2 Co3Pt Pu(H3Pt)4

Computed at

2024-02-08 21:08:58

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: agm007461672).

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 agm007461672
data_agm007461672
_cell_length_a     4.66634
_cell_length_b     4.66634
_cell_length_c     7.15573
_cell_angle_alpha  54.85484
_cell_angle_beta   54.85484
_cell_angle_gamma  66.26393
_cell_volume       103.59015
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34016 0.34016 0.99060 1.00000
  H2 H 0.70527 0.70527 0.73093 1.00000
  H3 H 0.65984 0.65984 0.00940 1.00000
  H4 H 0.29473 0.29473 0.26907 1.00000
  H5 H 0.15954 0.82326 0.31293 1.00000
  H6 H 0.84046 0.17674 0.68707 1.00000
  H7 H 0.82326 0.15954 0.31293 1.00000
  H8 H 0.17674 0.84046 0.68707 1.00000
  Pt1 Pt 0.48206 0.48206 0.32385 1.00000
  Pt2 Pt 0.51794 0.51794 0.67615 1.00000
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