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Pm2(PuGe)3

Alexandria ALEX

Alex-ID: agm003328186 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm2(PuGe)3
Alex-ID
agm003328186
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.42
ų
Cell a
4.2038
Å
Cell b
4.7636
Å
Cell c
10.3576
Å
α angle
103.29
°
β angle
101.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(PuGe)3
Pm
2.00 · 25.0%
Pu
3.00 · 37.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2607
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-68.8621
eV
Raw total energy
-68.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.5671
Total magnetisation
16.9244
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Pu5Ge3 Pm4Ge3 Pu

Computed at

2022-01-22 19:43:35.001761

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: agm003328186).

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 agm003328186
data_agm003328186
_cell_length_a     4.20381
_cell_length_b     4.76358
_cell_length_c     10.35765
_cell_angle_alpha  103.29440
_cell_angle_beta   101.70850
_cell_angle_gamma  90.00000
_cell_volume       197.41798
_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
  Pm1 Pm 0.73212 0.23212 0.46425 1.00000
  Pm2 Pm 0.26788 0.76788 0.53575 1.00000
  Pu1 Pu 0.60804 0.60804 0.21607 1.00000
  Pu2 Pu 0.39196 0.39196 0.78393 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.12393 0.12393 0.24787 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.87607 0.87607 0.75213 1.00000
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