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Pu2Sc2Ge2N

Alexandria ALEX

Alex-ID: agm024896990 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu2Sc2Ge2N
Alex-ID
agm024896990
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.19
ų
Cell a
4.3422
Å
Cell b
4.3422
Å
Cell c
8.1641
Å
α angle
74.96
°
β angle
105.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc2Ge2N
Pu
2.00 · 28.6%
Sc
2.00 · 28.6%
Ge
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.9875
eV/atom
Corrected total energy
-65.4265
eV
Raw total energy
-65.4265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1370
Total magnetisation
11.0271
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pu2Sc3Ge4 Pu5Ge3 Sc5Ge3 ScN

Computed at

2025-05-06 12:28:42

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: agm024896990).

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 agm024896990
data_agm024896990
_cell_length_a     4.34219
_cell_length_b     4.34219
_cell_length_c     8.16414
_cell_angle_alpha  74.95756
_cell_angle_beta   105.04244
_cell_angle_gamma  90.00372
_cell_volume       143.18905
_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 0.83565 0.16435 0.66349 1.00000
  Pu2 Pu 0.16435 0.83565 0.33651 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.62628 0.37372 0.25976 1.00000
  Ge2 Ge 0.37372 0.62628 0.74024 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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