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Pu2Cu12Si7

Alexandria ALEX

Alex-ID: agm005671906 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Pu2Cu12Si7
Alex-ID
agm005671906
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
291.16
ų
Cell a
2.7067
Å
Cell b
11.1449
Å
Cell c
11.1449
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu12Si7
Pu
2.00 · 9.5%
Cu
12.00 · 57.1%
Si
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.0217
eV/atom
Corrected total energy
-116.9996
eV
Raw total energy
-116.9996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7083
Total magnetisation
10.1117
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

Cu15Si4 Pu(CuSi)2 Si

Computed at

2023-06-21 09:31:51.279251

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: agm005671906).

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 agm005671906
data_agm005671906
_cell_length_a     2.70675
_cell_length_b     11.14487
_cell_length_c     11.14487
_cell_angle_alpha  120.00008
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.15763
_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
  Pu1 Pu 0.25302 0.33333 0.66667 1.00000
  Pu2 Pu 0.74698 0.66667 0.33333 1.00000
  Cu1 Cu 0.24663 0.61456 0.04763 1.00000
  Cu2 Cu 0.24663 0.43306 0.38544 1.00000
  Cu3 Cu 0.24663 0.95237 0.56694 1.00000
  Cu4 Cu 0.75337 0.38544 0.95237 1.00000
  Cu5 Cu 0.75337 0.56694 0.61456 1.00000
  Cu6 Cu 0.75337 0.04763 0.43306 1.00000
  Cu7 Cu 0.25038 0.05523 0.23071 1.00000
  Cu8 Cu 0.25038 0.17548 0.94477 1.00000
  Cu9 Cu 0.25038 0.76929 0.82452 1.00000
  Cu10 Cu 0.74962 0.94477 0.76929 1.00000
  Cu11 Cu 0.74962 0.82452 0.05523 1.00000
  Cu12 Cu 0.74962 0.23071 0.17548 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.24934 0.85143 0.26236 1.00000
  Si3 Si 0.24934 0.41093 0.14857 1.00000
  Si4 Si 0.24934 0.73764 0.58907 1.00000
  Si5 Si 0.75066 0.14857 0.73764 1.00000
  Si6 Si 0.75066 0.58907 0.85143 1.00000
  Si7 Si 0.75066 0.26236 0.41093 1.00000
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