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PuMnCuGe2

Alexandria ALEX

Alex-ID: agm040809528 · Space group: I-4m2 (#119)

Basic Information

Formula
PuMnCuGe2
Alex-ID
agm040809528
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.44
ų
Cell a
4.0615
Å
Cell b
4.0615
Å
Cell c
6.0821
Å
α angle
70.49
°
β angle
109.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnCuGe2
Pu
1.00 · 20.0%
Mn
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2621
eV/atom
Corrected total energy
-38.2066
eV
Raw total energy
-38.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.9505
Total magnetisation
8.6185
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Pu(CuGe)2 PuGe3 Pu4Mn7Ge6 Pu(MnGe)6

Computed at

2025-04-15 01:53:52

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: agm040809528).

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 agm040809528
data_agm040809528
_cell_length_a     4.06155
_cell_length_b     4.06155
_cell_length_c     6.08207
_cell_angle_alpha  70.48913
_cell_angle_beta   109.51087
_cell_angle_gamma  90.01352
_cell_volume       88.43698
_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 0.99967 0.99967 0.00000 1.00000
  Mn1 Mn 0.74960 0.74960 0.50000 1.00000
  Cu1 Cu 0.24975 0.24975 0.50000 1.00000
  Ge1 Ge 0.38072 0.61861 0.76227 1.00000
  Ge2 Ge 0.61861 0.38072 0.23773 1.00000
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