Navigation

HEAS Data Platform · Materials Science Database

Ce2Pu(ThSe2)3

Alexandria ALEX

Alex-ID: agm031890688 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu(ThSe2)3
Alex-ID
agm031890688
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.44
ų
Cell a
9.3544
Å
Cell b
9.3544
Å
Cell c
8.4429
Å
α angle
77.49
°
β angle
102.51
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu(ThSe2)3
Ce
2.00 · 16.7%
Pu
1.00 · 8.3%
Th
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.6331
eV/atom
Corrected total energy
-89.0073
eV
Raw total energy
-89.0073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
22.0611
Total magnetisation
7.4234
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce3Pu(ThSe2)4 PuThSe2

Computed at

2024-12-06 05:59:51

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: agm031890688).

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 agm031890688
data_agm031890688
_cell_length_a     9.35440
_cell_length_b     9.35440
_cell_length_c     8.44288
_cell_angle_alpha  77.49209
_cell_angle_beta   102.50791
_cell_angle_gamma  154.29498
_cell_volume       312.43598
_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
  Ce1 Ce 0.16798 0.83202 0.33343 1.00000
  Ce2 Ce 0.83202 0.16798 0.66657 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83390 0.16610 0.16509 1.00000
  Th3 Th 0.16610 0.83390 0.83491 1.00000
  Se1 Se 0.66450 0.33550 0.58109 1.00000
  Se2 Se 0.33317 0.66683 0.91348 1.00000
  Se3 Se 0.33550 0.66450 0.41891 1.00000
  Se4 Se 0.99840 0.00160 0.74267 1.00000
  Se5 Se 0.00160 0.99840 0.25733 1.00000
  Se6 Se 0.66683 0.33317 0.08652 1.00000
Get direct link