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Y2PuSnN5

Alexandria ALEX

Alex-ID: agm005152209 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2PuSnN5
Alex-ID
agm005152209
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
251.62
ų
Cell a
3.4366
Å
Cell b
7.1961
Å
Cell c
10.4776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuSnN5
Y
4.00 · 22.2%
Pu
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-1.0641
eV/atom
Corrected total energy
-161.2007
eV
Raw total energy
-161.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
10.7145
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

YN6 Pu2N3 YN SnN

Computed at

2023-01-17 01:47:48.257700

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: agm005152209).

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 agm005152209
data_agm005152209
_cell_length_a     3.43663
_cell_length_b     7.19606
_cell_length_c     10.47762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81487
_cell_volume       251.61797
_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 0.86804 0.73608 0.78628 1.00000
  Y2 Y 0.10860 0.21721 0.69151 1.00000
  Y3 Y 0.13196 0.26392 0.28628 1.00000
  Y4 Y 0.89140 0.78279 0.19151 1.00000
  Pu1 Pu 0.78190 0.56380 0.50858 1.00000
  Pu2 Pu 0.21810 0.43620 0.00858 1.00000
  Sn1 Sn 0.52268 0.04536 0.96657 1.00000
  Sn2 Sn 0.47732 0.95464 0.46657 1.00000
  N1 N 0.37203 0.74406 0.00972 1.00000
  N2 N 0.69578 0.39156 0.87441 1.00000
  N3 N 0.49428 0.98855 0.77340 1.00000
  N4 N 0.27919 0.55837 0.64715 1.00000
  N5 N 0.94101 0.88203 0.56634 1.00000
  N6 N 0.62797 0.25594 0.50972 1.00000
  N7 N 0.30422 0.60844 0.37441 1.00000
  N8 N 0.50572 0.01145 0.27340 1.00000
  N9 N 0.72081 0.44163 0.14715 1.00000
  N10 N 0.05899 0.11797 0.06634 1.00000
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