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Ce2Pu(CrC2)2

Alexandria ALEX

Alex-ID: agm004560751 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu(CrC2)2
Alex-ID
agm004560751
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.46
ų
Cell a
3.4032
Å
Cell b
6.8581
Å
Cell c
5.9169
Å
α angle
109.65
°
β angle
90.00
°
γ angle
104.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu(CrC2)2
Ce
2.00 · 22.2%
Pu
1.00 · 11.1%
Cr
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.0957
eV/atom
Corrected total energy
-83.2031
eV
Raw total energy
-83.2031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.7827
Total magnetisation
5.0340
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Ce2Cr2C3 Pu2Cr2C3 Ce2C3 Pu

Computed at

2022-06-19 11:10:48.624416

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: agm004560751).

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 agm004560751
data_agm004560751
_cell_length_a     3.40318
_cell_length_b     6.85812
_cell_length_c     5.91689
_cell_angle_alpha  109.64563
_cell_angle_beta   90.00000
_cell_angle_gamma  104.36590
_cell_volume       125.46362
_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
  Ce1 Ce 0.86959 0.73918 0.47837 1.00000
  Ce2 Ce 0.13041 0.26082 0.52163 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.31770 0.63540 0.99837 1.00000
  Cr2 Cr 0.68230 0.36460 0.00163 1.00000
  C1 C 0.77701 0.55401 0.80299 1.00000
  C2 C 0.22299 0.44599 0.19701 1.00000
  C3 C 0.45516 0.91032 0.23924 1.00000
  C4 C 0.54484 0.08968 0.76076 1.00000
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