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La3(PuCo)4

Alexandria ALEX

Alex-ID: agm009851940 · Space group: Immm (#71)

Basic Information

Formula
La3(PuCo)4
Alex-ID
agm009851940
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.51
ų
Cell a
8.3849
Å
Cell b
8.3849
Å
Cell c
4.7308
Å
α angle
106.37
°
β angle
106.37
°
γ angle
50.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PuCo)4
La
3.00 · 27.3%
Pu
4.00 · 36.4%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-100.5815
eV
Raw total energy
-100.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
27.3109
Total magnetisation
20.3082
μB

Additional Information

Prototype ID

A3B4C4_366_spg2

Decomposition

La5Co2 PuCo2 Pu

Computed at

2024-03-25 00:05:43.888224

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: agm009851940).

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 agm009851940
data_agm009851940
_cell_length_a     8.38492
_cell_length_b     8.38492
_cell_length_c     4.73083
_cell_angle_alpha  106.36943
_cell_angle_beta   106.36943
_cell_angle_gamma  50.10271
_cell_volume       242.51445
_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
  La1 La 0.11358 0.11358 0.11341 1.00000
  La2 La 0.88642 0.88642 0.88659 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.12162 0.54433 0.33313 1.00000
  Pu2 Pu 0.45567 0.87838 0.66687 1.00000
  Pu3 Pu 0.87838 0.45567 0.66687 1.00000
  Pu4 Pu 0.54433 0.12162 0.33313 1.00000
  Co1 Co 0.71172 0.71172 0.21157 1.00000
  Co2 Co 0.28828 0.28828 0.78843 1.00000
  Co3 Co 0.82860 0.17140 0.50000 1.00000
  Co4 Co 0.17140 0.82860 0.50000 1.00000
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