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Pu2BeGeN

Alexandria ALEX

Alex-ID: agm044371807 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pu2BeGeN
Alex-ID
agm044371807
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
175.34
ų
Cell a
6.2287
Å
Cell b
3.8012
Å
Cell c
8.3869
Å
α angle
90.00
°
β angle
118.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BeGeN
Pu
4.00 · 40.0%
Be
2.00 · 20.0%
Ge
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.8021
eV/atom
Corrected total energy
-97.9413
eV
Raw total energy
-97.9413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
28.5917
Total magnetisation
21.8864
μB

Additional Information

Prototype ID

ABCD2_1521_spg11

Decomposition

Be3N2 Pu5Ge3 PuN

Computed at

2025-02-26 17:37:38

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: agm044371807).

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 agm044371807
data_agm044371807
_cell_length_a     6.22866
_cell_length_b     3.80124
_cell_length_c     8.38690
_cell_angle_alpha  90.00000
_cell_angle_beta   117.99521
_cell_angle_gamma  90.00000
_cell_volume       175.33783
_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 0.20634 0.25000 0.38909 1.00000
  Pu2 Pu 0.74674 0.25000 0.96453 1.00000
  Pu3 Pu 0.79366 0.75000 0.61091 1.00000
  Pu4 Pu 0.25326 0.75000 0.03547 1.00000
  Be1 Be 0.80769 0.75000 0.24678 1.00000
  Be2 Be 0.19231 0.25000 0.75322 1.00000
  Ge1 Ge 0.35459 0.75000 0.70243 1.00000
  Ge2 Ge 0.64541 0.25000 0.29757 1.00000
  N1 N 0.99903 0.75000 0.16581 1.00000
  N2 N 0.00097 0.25000 0.83419 1.00000
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