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ErPu2Cl8

Alexandria ALEX

Alex-ID: agm044394560 · Space group: C2/m (#12)

Basic Information

Formula
ErPu2Cl8
Alex-ID
agm044394560
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.54
ų
Cell a
11.7980
Å
Cell b
11.7980
Å
Cell c
7.7745
Å
α angle
79.21
°
β angle
100.79
°
γ angle
160.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu2Cl8
Er
1.00 · 9.1%
Pu
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-2.4631
eV/atom
Corrected total energy
-70.3512
eV
Raw total energy
-70.3512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
23.3096
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C8_375_spg12

Decomposition

Pu2Cl5 ErCl3

Computed at

2025-01-20 16:17:43

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: agm044394560).

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 agm044394560
data_agm044394560
_cell_length_a     11.79800
_cell_length_b     11.79800
_cell_length_c     7.77450
_cell_angle_alpha  79.20840
_cell_angle_beta   100.79160
_cell_angle_gamma  160.79234
_cell_volume       349.54287
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.16683 0.83317 0.86421 1.00000
  Pu2 Pu 0.83317 0.16683 0.13579 1.00000
  Cl1 Cl 0.61727 0.38273 0.03312 1.00000
  Cl2 Cl 0.38485 0.61515 0.41957 1.00000
  Cl3 Cl 0.24895 0.75105 0.18922 1.00000
  Cl4 Cl 0.99848 0.00152 0.72494 1.00000
  Cl5 Cl 0.75105 0.24895 0.81078 1.00000
  Cl6 Cl 0.61515 0.38485 0.58043 1.00000
  Cl7 Cl 0.38273 0.61727 0.96688 1.00000
  Cl8 Cl 0.00152 0.99848 0.27506 1.00000
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