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Pu2CoC2

Alexandria ALEX

Alex-ID: agm003400977 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2CoC2
Alex-ID
agm003400977
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
139.15
ų
Cell a
3.2455
Å
Cell b
5.3067
Å
Cell c
8.2406
Å
α angle
90.00
°
β angle
101.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CoC2
Pu
4.00 · 40.0%
Co
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-108.0931
eV
Raw total energy
-108.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
22.9647
Total magnetisation
18.5677
μB

Additional Information

Prototype ID

AB2C2_1227_spg36

Decomposition

PuCoC2 Pu

Computed at

2022-02-09 22:37:01.074442

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: agm003400977).

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 agm003400977
data_agm003400977
_cell_length_a     3.24547
_cell_length_b     5.30667
_cell_length_c     8.24056
_cell_angle_alpha  90.00000
_cell_angle_beta   101.35691
_cell_angle_gamma  90.00000
_cell_volume       139.14512
_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 0.02782 0.28240 0.05564 1.00000
  Pu2 Pu 0.19244 0.50911 0.38488 1.00000
  Pu3 Pu 0.80756 0.00911 0.61512 1.00000
  Pu4 Pu 0.97218 0.78240 0.94436 1.00000
  Co1 Co 0.63126 0.94341 0.26253 1.00000
  Co2 Co 0.36874 0.44341 0.73747 1.00000
  C1 C 0.57840 0.62030 0.15680 1.00000
  C2 C 0.18595 0.01036 0.37190 1.00000
  C3 C 0.81405 0.51036 0.62810 1.00000
  C4 C 0.42160 0.12030 0.84320 1.00000
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