Navigation

HEAS Data Platform · Materials Science Database

Pu8Mn2Co3

Alexandria ALEX

Alex-ID: agm010228939 · Space group: P-1 (#2)

Basic Information

Formula
Pu8Mn2Co3
Alex-ID
agm010228939
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.26
ų
Cell a
6.0745
Å
Cell b
6.6675
Å
Cell c
8.0269
Å
α angle
68.47
°
β angle
69.54
°
γ angle
64.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Mn2Co3
Pu
8.00 · 61.5%
Mn
2.00 · 15.4%
Co
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
0.1096
eV/atom
Corrected total energy
-152.9412
eV
Raw total energy
-152.9412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
46.8463
Total magnetisation
37.6057
μB

Additional Information

Prototype ID

A2B3C8_583_spg2

Decomposition

PuMnCo Pu PuCo2

Computed at

2024-03-07 01:47:39.394180

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: agm010228939).

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 agm010228939
data_agm010228939
_cell_length_a     6.07445
_cell_length_b     6.66751
_cell_length_c     8.02687
_cell_angle_alpha  68.46983
_cell_angle_beta   69.53652
_cell_angle_gamma  64.76740
_cell_volume       266.25531
_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 0.76064 0.36792 0.12205 1.00000
  Pu2 Pu 0.23936 0.63208 0.87795 1.00000
  Pu3 Pu 0.20087 0.85254 0.21242 1.00000
  Pu4 Pu 0.79913 0.14746 0.78758 1.00000
  Pu5 Pu 0.68251 0.83426 0.27515 1.00000
  Pu6 Pu 0.18076 0.32008 0.36137 1.00000
  Pu7 Pu 0.81924 0.67992 0.63863 1.00000
  Pu8 Pu 0.31749 0.16574 0.72485 1.00000
  Mn1 Mn 0.21829 0.86795 0.57328 1.00000
  Mn2 Mn 0.78171 0.13205 0.42672 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.62510 0.78970 0.94978 1.00000
  Co3 Co 0.37490 0.21030 0.05022 1.00000
Get direct link