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Ce3Er2PuSe6

Alexandria ALEX

Alex-ID: agm030963086 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Er2PuSe6
Alex-ID
agm030963086
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.43
ų
Cell a
7.1370
Å
Cell b
7.1370
Å
Cell c
7.2164
Å
α angle
80.52
°
β angle
99.48
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er2PuSe6
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.7429
eV/atom
Corrected total energy
-83.1182
eV
Raw total energy
-83.1182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
25.2949
Total magnetisation
8.6878
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ErPu3Se4 Er3Pu5Se8 Ce2ErSe3

Computed at

2024-12-30 00:21:21

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: agm030963086).

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 agm030963086
data_agm030963086
_cell_length_a     7.13702
_cell_length_b     7.13702
_cell_length_c     7.21637
_cell_angle_alpha  80.52136
_cell_angle_beta   99.47864
_cell_angle_gamma  59.96171
_cell_volume       300.43489
_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 0.16465 0.16465 0.50000 1.00000
  Ce2 Ce 0.83535 0.83535 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33275 0.33275 0.00000 1.00000
  Er2 Er 0.66725 0.66725 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41757 0.92027 0.23890 1.00000
  Se2 Se 0.25955 0.74045 0.76400 1.00000
  Se3 Se 0.58243 0.07973 0.76110 1.00000
  Se4 Se 0.07973 0.58243 0.23890 1.00000
  Se5 Se 0.74045 0.25955 0.23600 1.00000
  Se6 Se 0.92027 0.41757 0.76110 1.00000
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