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PuMgGe

Alexandria ALEX

Alex-ID: agm069634828 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PuMgGe
Alex-ID
agm069634828
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.83
ų
Cell a
7.3476
Å
Cell b
4.3665
Å
Cell c
12.6496
Å
α angle
90.00
°
β angle
90.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgGe
Pu
6.00 · 33.3%
Mg
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.3269
eV/atom
Corrected total energy
-129.1479
eV
Raw total energy
-129.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
56.6956
Total magnetisation
-11.7787
μB

Additional Information

Prototype ID

ABC_348_spg31

Decomposition

PuMgGe

Computed at

2025-02-25 01:19:03

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: agm069634828).

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 agm069634828
data_agm069634828
_cell_length_a     7.34760
_cell_length_b     4.36649
_cell_length_c     12.64959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.44325
_cell_angle_gamma  90.00000
_cell_volume       405.82717
_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 0.47890 0.75000 0.11437 1.00000
  Pu2 Pu 0.00311 0.25000 0.79119 1.00000
  Pu3 Pu 0.99689 0.75000 0.20881 1.00000
  Pu4 Pu 0.36680 0.75000 0.42083 1.00000
  Pu5 Pu 0.52110 0.25000 0.88563 1.00000
  Pu6 Pu 0.63320 0.25000 0.57917 1.00000
  Mg1 Mg 0.01648 0.25000 0.41027 1.00000
  Mg2 Mg 0.15085 0.25000 0.03945 1.00000
  Mg3 Mg 0.34631 0.75000 0.70547 1.00000
  Mg4 Mg 0.84915 0.75000 0.96055 1.00000
  Mg5 Mg 0.65369 0.25000 0.29453 1.00000
  Mg6 Mg 0.98352 0.75000 0.58973 1.00000
  Ge1 Ge 0.22586 0.25000 0.59005 1.00000
  Ge2 Ge 0.71649 0.75000 0.74966 1.00000
  Ge3 Ge 0.22542 0.75000 0.91582 1.00000
  Ge4 Ge 0.77414 0.75000 0.40995 1.00000
  Ge5 Ge 0.77458 0.25000 0.08418 1.00000
  Ge6 Ge 0.28351 0.25000 0.25034 1.00000
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