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Y6PuC8

Alexandria ALEX

Alex-ID: agm072574271 · Space group: P-1 (#2)

Basic Information

Formula
Y6PuC8
Alex-ID
agm072574271
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.89
ų
Cell a
6.1862
Å
Cell b
6.3024
Å
Cell c
7.0094
Å
α angle
87.65
°
β angle
104.93
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6PuC8
Y
6.00 · 40.0%
Pu
1.00 · 6.7%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.1646
eV/atom
Corrected total energy
-129.3710
eV
Raw total energy
-129.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.5797
Total magnetisation
5.2012
μB

Additional Information

Prototype ID

AB6C8_385_spg2

Decomposition

Pu3C2 Y4C5 Pu

Computed at

2024-10-05 13:33:16.902627

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: agm072574271).

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 agm072574271
data_agm072574271
_cell_length_a     6.18619
_cell_length_b     6.30237
_cell_length_c     7.00940
_cell_angle_alpha  87.65385
_cell_angle_beta   104.92748
_cell_angle_gamma  102.37506
_cell_volume       257.89313
_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
  Y1 Y 0.92046 0.71095 0.36426 1.00000
  Y2 Y 0.70818 0.46243 0.90160 1.00000
  Y3 Y 0.42881 0.92622 0.74169 1.00000
  Y4 Y 0.07954 0.28905 0.63574 1.00000
  Y5 Y 0.29182 0.53757 0.09840 1.00000
  Y6 Y 0.57119 0.07378 0.25831 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  C1 C 0.91228 0.79708 0.69343 1.00000
  C2 C 0.08772 0.20292 0.30657 1.00000
  C3 C 0.05672 0.66358 0.77845 1.00000
  C4 C 0.65595 0.78276 0.06771 1.00000
  C5 C 0.76982 0.92163 0.59240 1.00000
  C6 C 0.94328 0.33642 0.22155 1.00000
  C7 C 0.34405 0.21724 0.93229 1.00000
  C8 C 0.23018 0.07837 0.40760 1.00000
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