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Y3PuC2

Alexandria ALEX

Alex-ID: agm005688329 · Space group: C2/m (#12)

Basic Information

Formula
Y3PuC2
Alex-ID
agm005688329
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.17
ų
Cell a
3.5458
Å
Cell b
8.2782
Å
Cell c
9.5886
Å
α angle
88.21
°
β angle
79.34
°
γ angle
77.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3PuC2
Y
6.00 · 50.0%
Pu
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-106.5173
eV
Raw total energy
-106.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
17.3243
Total magnetisation
11.9177
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Y4C5 Pu Y2C

Computed at

2023-08-07 09:33:14.271742

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: agm005688329).

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 agm005688329
data_agm005688329
_cell_length_a     3.54577
_cell_length_b     8.27819
_cell_length_c     9.58856
_cell_angle_alpha  88.20741
_cell_angle_beta   79.34493
_cell_angle_gamma  77.63355
_cell_volume       270.16830
_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 0.06047 0.07433 0.80474 1.00000
  Y2 Y 0.93953 0.92567 0.19526 1.00000
  Y3 Y 0.69381 0.66760 0.94478 1.00000
  Y4 Y 0.30619 0.33240 0.05522 1.00000
  Y5 Y 0.81142 0.82877 0.54839 1.00000
  Y6 Y 0.18858 0.17123 0.45161 1.00000
  Pu1 Pu 0.44331 0.41529 0.69809 1.00000
  Pu2 Pu 0.55669 0.58471 0.30191 1.00000
  C1 C 0.87934 0.37275 0.86857 1.00000
  C2 C 0.12066 0.62725 0.13143 1.00000
  C3 C 0.62281 0.12608 0.62831 1.00000
  C4 C 0.37719 0.87392 0.37169 1.00000
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