Navigation

HEAS Data Platform · Materials Science Database

Pu2MgCu3Ge4

Alexandria ALEX

Alex-ID: agm034692962 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu2MgCu3Ge4
Alex-ID
agm034692962
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
182.25
ų
Cell a
4.0978
Å
Cell b
4.0978
Å
Cell c
10.8533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgCu3Ge4
Pu
2.00 · 20.0%
Mg
1.00 · 10.0%
Cu
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-64.1103
eV
Raw total energy
-64.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5981
Total magnetisation
10.8967
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Pu(CuGe)2 Pu3Ge5 PuMg(CuGe)2 Mg2Ge

Computed at

2025-01-15 02:55:18

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: agm034692962).

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 agm034692962
data_agm034692962
_cell_length_a     4.09778
_cell_length_b     4.09778
_cell_length_c     10.85333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.24730
_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 0.50000 0.00000 0.73752 1.00000
  Pu2 Pu 0.00000 0.50000 0.26248 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.85305 1.00000
  Ge2 Ge 0.50000 0.00000 0.37666 1.00000
  Ge3 Ge 0.50000 0.00000 0.14695 1.00000
  Ge4 Ge 0.00000 0.50000 0.62334 1.00000
Get direct link