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Y2PuGeN5

Alexandria ALEX

Alex-ID: agm005149250 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2PuGeN5
Alex-ID
agm005149250
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
236.93
ų
Cell a
3.3241
Å
Cell b
7.2211
Å
Cell c
10.1427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuGeN5
Y
4.00 · 22.2%
Pu
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.1781
eV/atom
Corrected total energy
-164.4815
eV
Raw total energy
-164.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
11.9947
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

YN6 Pu2N3 YN Ge3N4

Computed at

2023-01-16 19:00:57.544253

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: agm005149250).

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 agm005149250
data_agm005149250
_cell_length_a     3.32410
_cell_length_b     7.22111
_cell_length_c     10.14269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.30681
_cell_volume       236.92538
_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
  Y1 Y 0.87320 0.74641 0.78972 1.00000
  Y2 Y 0.11201 0.22402 0.69809 1.00000
  Y3 Y 0.12680 0.25359 0.28972 1.00000
  Y4 Y 0.88799 0.77598 0.19809 1.00000
  Pu1 Pu 0.78588 0.57176 0.50402 1.00000
  Pu2 Pu 0.21412 0.42824 0.00402 1.00000
  Ge1 Ge 0.50661 0.01322 0.97174 1.00000
  Ge2 Ge 0.49339 0.98678 0.47174 1.00000
  N1 N 0.37386 0.74772 0.01127 1.00000
  N2 N 0.70036 0.40072 0.86551 1.00000
  N3 N 0.49860 0.99720 0.78784 1.00000
  N4 N 0.28717 0.57434 0.64588 1.00000
  N5 N 0.94954 0.89908 0.54990 1.00000
  N6 N 0.62614 0.25228 0.51127 1.00000
  N7 N 0.29964 0.59928 0.36551 1.00000
  N8 N 0.50140 0.00281 0.28784 1.00000
  N9 N 0.71283 0.42566 0.14588 1.00000
  N10 N 0.05046 0.10092 0.04990 1.00000
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