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Pu2Co2I

Alexandria ALEX

Alex-ID: agm002333293 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2Co2I
Alex-ID
agm002333293
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
229.25
ų
Cell a
3.9367
Å
Cell b
3.9367
Å
Cell c
17.0809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Co2I
I
2.00 · 20.0%
Co
4.00 · 40.0%
Pu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-92.0324
eV
Raw total energy
-92.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
34.5764
Total magnetisation
20.7454
μB

Additional Information

Prototype ID

AB2C2_110_spg194

Decomposition

PuCo2 Pu PuI2

Computed at

2019-02-11 03:08:58

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: agm002333293).

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 agm002333293
data_agm002333293
_cell_length_a     3.93671
_cell_length_b     3.93671
_cell_length_c     17.08086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.24934
_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
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
  Co1 Co 0.33333 0.66667 0.50025 1.00000
  Co2 Co 0.66667 0.33333 0.00025 1.00000
  Co3 Co 0.66667 0.33333 0.49975 1.00000
  Co4 Co 0.33333 0.66667 0.99975 1.00000
  Pu1 Pu 0.00000 0.00000 0.60657 1.00000
  Pu2 Pu 0.00000 0.00000 0.10657 1.00000
  Pu3 Pu 0.00000 0.00000 0.39343 1.00000
  Pu4 Pu 0.00000 0.00000 0.89343 1.00000
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