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Pu(Th2H)4

Alexandria ALEX

Alex-ID: agm097956433 · Space group: Cm (#8)

Basic Information

Formula
Pu(Th2H)4
Alex-ID
agm097956433
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
295.60
ų
Cell a
3.6177
Å
Cell b
9.4749
Å
Cell c
9.4779
Å
α angle
106.18
°
β angle
101.08
°
γ angle
101.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Th2H)4
Pu
1.00 · 7.7%
Th
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-88.9224
eV
Raw total energy
-88.9224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.4866
Total magnetisation
5.1832
μB

Additional Information

Prototype ID

AB4C8_1845_spg8

Decomposition

ThH2 Pu Th

Computed at

2025-06-16 01:41:47

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: agm097956433).

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 agm097956433
data_agm097956433
_cell_length_a     3.61770
_cell_length_b     9.47487
_cell_length_c     9.47795
_cell_angle_alpha  106.17580
_cell_angle_beta   101.08201
_cell_angle_gamma  101.08836
_cell_volume       295.59567
_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 0.48788 0.94647 0.02767 1.00000
  Th1 Th 0.82725 0.62954 0.02159 1.00000
  Th2 Th 0.81940 0.29258 0.34956 1.00000
  Th3 Th 0.48692 0.28925 0.68478 1.00000
  Th4 Th 0.82101 0.95368 0.68763 1.00000
  Th5 Th 0.14770 0.95463 0.34332 1.00000
  Th6 Th 0.48274 0.61993 0.34598 1.00000
  Th7 Th 0.15358 0.62224 0.68334 1.00000
  Th8 Th 0.15684 0.29147 0.02359 1.00000
  H1 H 0.99038 0.03218 0.94691 1.00000
  H2 H 0.15233 0.45587 0.84788 1.00000
  H3 H 0.15277 0.78741 0.51835 1.00000
  H4 H 0.82120 0.12474 0.51941 1.00000
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