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Pu2TcH8

Alexandria ALEX

Alex-ID: agm006458099 · Space group: C2/m (#12)

Basic Information

Formula
Pu2TcH8
Alex-ID
agm006458099
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.08
ų
Cell a
3.3111
Å
Cell b
4.1927
Å
Cell c
7.4146
Å
α angle
106.38
°
β angle
102.75
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TcH8
Pu
2.00 · 18.2%
Tc
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-68.1564
eV
Raw total energy
-68.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.0846
Total magnetisation
10.6758
μB

Additional Information

Prototype ID

AB2C8_151_spg12

Decomposition

Tc4H3 H2 PuH3

Computed at

2024-03-01 00:20:37.579479

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: agm006458099).

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 agm006458099
data_agm006458099
_cell_length_a     3.31115
_cell_length_b     4.19269
_cell_length_c     7.41458
_cell_angle_alpha  106.38113
_cell_angle_beta   102.74947
_cell_angle_gamma  90.19357
_cell_volume       96.08339
_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 0.15046 0.65951 0.30095 1.00000
  Pu2 Pu 0.84954 0.34049 0.69905 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  H1 H 0.56382 0.41901 0.12726 1.00000
  H2 H 0.37420 0.99035 0.75118 1.00000
  H3 H 0.23622 0.23975 0.47082 1.00000
  H4 H 0.00194 0.78295 0.00534 1.00000
  H5 H 0.76378 0.76025 0.52918 1.00000
  H6 H 0.62580 0.00965 0.24882 1.00000
  H7 H 0.43618 0.58099 0.87274 1.00000
  H8 H 0.99806 0.21705 0.99466 1.00000
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