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PuThHSe2

Alexandria ALEX

Alex-ID: agm007616163 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuThHSe2
Alex-ID
agm007616163
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
211.27
ų
Cell a
4.1627
Å
Cell b
4.1627
Å
Cell c
12.1921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThHSe2
Pu
2.00 · 20.0%
Th
2.00 · 20.0%
H
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-1.2992
eV/atom
Corrected total energy
-76.9424
eV
Raw total energy
-76.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8528
Total magnetisation
12.0477
μB

Additional Information

Prototype ID

ABCD2_1607_spg11

Decomposition

ThH2Se Pu3ThSe4 PuThSe2

Computed at

2024-03-06 04:24:51.738437

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: agm007616163).

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 agm007616163
data_agm007616163
_cell_length_a     4.16269
_cell_length_b     4.16269
_cell_length_c     12.19213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.26525
_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 0.50000 0.00000 0.10883 1.00000
  Pu2 Pu 0.00000 0.50000 0.89117 1.00000
  Th1 Th 0.50000 0.00000 0.60673 1.00000
  Th2 Th 0.00000 0.50000 0.39327 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.65474 1.00000
  Se2 Se 0.00000 0.50000 0.13370 1.00000
  Se3 Se 0.50000 0.00000 0.86630 1.00000
  Se4 Se 0.50000 0.00000 0.34526 1.00000
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