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Pu2Cr2Si2C

Alexandria ALEX

Alex-ID: agm024555274 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2Cr2Si2C
Alex-ID
agm024555274
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.55
ų
Cell a
7.7399
Å
Cell b
7.7399
Å
Cell c
7.7399
Å
α angle
150.44
°
β angle
150.44
°
γ angle
42.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cr2Si2C
Pu
2.00 · 28.6%
Cr
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3391
eV/atom
Corrected total energy
-70.3543
eV
Raw total energy
-70.3543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3186
Total magnetisation
10.1405
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cr3Si Pu3Si PuCr2Si2C Pu2Cr2C3

Computed at

2024-09-13 11:12:42.230241

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: agm024555274).

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 agm024555274
data_agm024555274
_cell_length_a     7.73989
_cell_length_b     7.73989
_cell_length_c     7.73989
_cell_angle_alpha  150.44308
_cell_angle_beta   150.44308
_cell_angle_gamma  42.29140
_cell_volume       112.55142
_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 0.17218 0.17218 0.00000 1.00000
  Pu2 Pu 0.82782 0.82782 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.39341 0.39341 0.00000 1.00000
  Si2 Si 0.60659 0.60659 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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