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Ce3Er2PuSb6

Alexandria ALEX

Alex-ID: agm033953473 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Er2PuSb6
Alex-ID
agm033953473
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.74
ų
Cell a
9.9088
Å
Cell b
9.9088
Å
Cell c
8.8598
Å
α angle
77.40
°
β angle
102.60
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er2PuSb6
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.9879
eV/atom
Corrected total energy
-77.8486
eV
Raw total energy
-77.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
31.5127
Total magnetisation
7.5363
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeErSb2 CePuSb2

Computed at

2025-02-26 04:28:41

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: agm033953473).

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 agm033953473
data_agm033953473
_cell_length_a     9.90883
_cell_length_b     9.90883
_cell_length_c     8.85981
_cell_angle_alpha  77.39831
_cell_angle_beta   102.60169
_cell_angle_gamma  154.06951
_cell_volume       370.73509
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16581 0.83419 0.83301 1.00000
  Ce3 Ce 0.83419 0.16581 0.16699 1.00000
  Er1 Er 0.16720 0.83280 0.33373 1.00000
  Er2 Er 0.83280 0.16720 0.66627 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66668 0.33332 0.08882 1.00000
  Sb2 Sb 0.33162 0.66838 0.42104 1.00000
  Sb3 Sb 0.33332 0.66668 0.91118 1.00000
  Sb4 Sb 0.99748 0.00252 0.75089 1.00000
  Sb5 Sb 0.00252 0.99748 0.24911 1.00000
  Sb6 Sb 0.66838 0.33162 0.57896 1.00000
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