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PuMnCu

Alexandria ALEX

Alex-ID: agm005696545 · Space group: Imma (#74)

Basic Information

Formula
PuMnCu
Alex-ID
agm005696545
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.91
ų
Cell a
5.2279
Å
Cell b
5.2279
Å
Cell c
5.2279
Å
α angle
88.28
°
β angle
124.46
°
γ angle
117.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnCu
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-55.4474
eV
Raw total energy
-55.4474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.7314
Total magnetisation
5.7842
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuMnCu

Computed at

2023-06-17 20:39:43.242206

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: agm005696545).

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 agm005696545
data_agm005696545
_cell_length_a     5.22791
_cell_length_b     5.22791
_cell_length_c     5.22791
_cell_angle_alpha  88.27620
_cell_angle_beta   124.46475
_cell_angle_gamma  117.65732
_cell_volume       98.90969
_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 0.25000 0.12648 0.87648 1.00000
  Pu2 Pu 0.75000 0.87352 0.12352 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
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