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Ca2Pu3Co2

Alexandria ALEX

Alex-ID: agm010058489 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Pu3Co2
Alex-ID
agm010058489
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.49
ų
Cell a
4.5163
Å
Cell b
4.2758
Å
Cell c
9.1258
Å
α angle
80.80
°
β angle
77.43
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pu3Co2
Ca
2.00 · 28.6%
Pu
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3266
eV/atom
Formation energy
0.2664
eV/atom
Corrected total energy
-59.3826
eV
Raw total energy
-59.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.0225
Total magnetisation
-0.3397
μB

Additional Information

Prototype ID

A2B2C3_26_spg8

Decomposition

PuCo2 Ca Pu

Computed at

2024-03-03 04:33:53.482526

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: agm010058489).

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 agm010058489
data_agm010058489
_cell_length_a     4.51626
_cell_length_b     4.27584
_cell_length_c     9.12583
_cell_angle_alpha  80.79724
_cell_angle_beta   77.42708
_cell_angle_gamma  68.58123
_cell_volume       159.49354
_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
  Ca1 Ca 0.25071 0.79648 0.63103 1.00000
  Ca2 Ca 0.74929 0.20352 0.36897 1.00000
  Pu1 Pu 0.71374 0.56035 0.91228 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.28626 0.43965 0.08772 1.00000
  Co1 Co 0.43668 0.90178 0.20115 1.00000
  Co2 Co 0.56332 0.09822 0.79885 1.00000
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