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Pu4Fe2SnGe4

Alexandria ALEX

Alex-ID: agm020046404 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Fe2SnGe4
Alex-ID
agm020046404
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.76
ų
Cell a
7.8587
Å
Cell b
7.8587
Å
Cell c
7.1903
Å
α angle
70.80
°
β angle
109.20
°
γ angle
147.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Fe2SnGe4
Pu
4.00 · 36.4%
Fe
2.00 · 18.2%
Sn
1.00 · 9.1%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.3944
eV/atom
Corrected total energy
-101.0635
eV
Raw total energy
-101.0635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
31.3725
Total magnetisation
17.3443
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

PuSn2 Pu3Ge5 Pu2SnGe PuFeGe

Computed at

2024-12-10 18:36:00

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: agm020046404).

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 agm020046404
data_agm020046404
_cell_length_a     7.85869
_cell_length_b     7.85869
_cell_length_c     7.19033
_cell_angle_alpha  70.80169
_cell_angle_beta   109.19831
_cell_angle_gamma  147.56721
_cell_volume       223.75642
_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 0.65665 0.34335 0.45074 1.00000
  Pu2 Pu 0.34335 0.65665 0.54926 1.00000
  Pu3 Pu 0.58642 0.41358 0.88148 1.00000
  Pu4 Pu 0.41358 0.58642 0.11852 1.00000
  Fe1 Fe 0.77273 0.22727 0.88065 1.00000
  Fe2 Fe 0.22727 0.77273 0.11935 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.92772 0.07228 0.83860 1.00000
  Ge2 Ge 0.07228 0.92772 0.16140 1.00000
  Ge3 Ge 0.79610 0.20390 0.23751 1.00000
  Ge4 Ge 0.20390 0.79610 0.76249 1.00000
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