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PmPu(ThSe2)2

Alexandria ALEX

Alex-ID: agm077823014 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PmPu(ThSe2)2
Alex-ID
agm077823014
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.54
ų
Cell a
7.2537
Å
Cell b
7.2537
Å
Cell c
4.1837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu(ThSe2)2
Pm
1.00 · 12.5%
Pu
1.00 · 12.5%
Th
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.6146
eV/atom
Corrected total energy
-60.8066
eV
Raw total energy
-60.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.6460
Total magnetisation
5.7767
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

PuTh4Se5 Pm2PuSe3

Computed at

2025-03-13 00:12:52

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: agm077823014).

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 agm077823014
data_agm077823014
_cell_length_a     7.25368
_cell_length_b     7.25368
_cell_length_c     4.18368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47424
_cell_volume       207.53511
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24657 0.24657 0.50000 1.00000
  Se2 Se 0.75343 0.75343 0.50000 1.00000
  Se3 Se 0.75144 0.24856 0.00000 1.00000
  Se4 Se 0.24856 0.75144 0.00000 1.00000
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