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Pu7Co4SnGe12

Alexandria ALEX

Alex-ID: agm021306832 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Pu7Co4SnGe12
Alex-ID
agm021306832
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
457.83
ų
Cell a
10.3318
Å
Cell b
10.3318
Å
Cell c
4.2890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Co4SnGe12
Pu
7.00 · 29.2%
Co
4.00 · 16.7%
Sn
1.00 · 4.2%
Ge
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-198.8374
eV
Raw total energy
-198.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.4373
Total magnetisation
15.2209
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Pu7Co4SnGe12

Computed at

2024-12-21 02:20:37

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: agm021306832).

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 agm021306832
data_agm021306832
_cell_length_a     10.33184
_cell_length_b     10.33184
_cell_length_c     4.28896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.83372
_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 0.17635 0.83436 0.50000 1.00000
  Pu2 Pu 0.82365 0.16564 0.50000 1.00000
  Pu3 Pu 0.83436 0.82365 0.50000 1.00000
  Pu4 Pu 0.16564 0.17635 0.50000 1.00000
  Pu5 Pu 0.50000 0.50000 0.00000 1.00000
  Pu6 Pu 0.00000 0.50000 0.50000 1.00000
  Pu7 Pu 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.22761 0.61833 0.00000 1.00000
  Co2 Co 0.77239 0.38167 0.00000 1.00000
  Co3 Co 0.61833 0.77239 0.00000 1.00000
  Co4 Co 0.38167 0.22761 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.01856 0.70857 0.00000 1.00000
  Ge2 Ge 0.98144 0.29143 0.00000 1.00000
  Ge3 Ge 0.70857 0.98144 0.00000 1.00000
  Ge4 Ge 0.29143 0.01856 0.00000 1.00000
  Ge5 Ge 0.38828 0.78937 0.00000 1.00000
  Ge6 Ge 0.61172 0.21063 0.00000 1.00000
  Ge7 Ge 0.78937 0.61172 0.00000 1.00000
  Ge8 Ge 0.21063 0.38828 0.00000 1.00000
  Ge9 Ge 0.30483 0.56552 0.50000 1.00000
  Ge10 Ge 0.69517 0.43448 0.50000 1.00000
  Ge11 Ge 0.56552 0.69517 0.50000 1.00000
  Ge12 Ge 0.43448 0.30483 0.50000 1.00000
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