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PuPa2GeC

Alexandria ALEX

Alex-ID: agm005000709 · Space group: P2_1/m (#11)

Basic Information

Formula
PuPa2GeC
Alex-ID
agm005000709
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.80
ų
Cell a
3.4852
Å
Cell b
7.7830
Å
Cell c
7.6831
Å
α angle
110.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa2GeC
Pu
2.00 · 20.0%
Pa
4.00 · 40.0%
Ge
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.2599
eV/atom
Corrected total energy
-96.9398
eV
Raw total energy
-96.9398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
15.7602
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_124_spg11

Decomposition

Pa5Ge3C Pa6C5 Pu5Ge3 Pu

Computed at

2022-07-04 02:25:59.377450

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: agm005000709).

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 agm005000709
data_agm005000709
_cell_length_a     3.48522
_cell_length_b     7.78297
_cell_length_c     7.68310
_cell_angle_alpha  110.81774
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.80126
_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 0.25000 0.57098 0.60220 1.00000
  Pu2 Pu 0.75000 0.42902 0.39780 1.00000
  Pa1 Pa 0.75000 0.91418 0.59870 1.00000
  Pa2 Pa 0.75000 0.79602 0.00597 1.00000
  Pa3 Pa 0.25000 0.08582 0.40130 1.00000
  Pa4 Pa 0.25000 0.20398 0.99403 1.00000
  Ge1 Ge 0.25000 0.65746 0.25565 1.00000
  Ge2 Ge 0.75000 0.34254 0.74435 1.00000
  C1 C 0.25000 0.87608 0.81746 1.00000
  C2 C 0.75000 0.12392 0.18254 1.00000
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