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YPu2MnN4

Alexandria ALEX

Alex-ID: agm004777066 · Space group: Cmcm (#63)

Basic Information

Formula
YPu2MnN4
Alex-ID
agm004777066
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
216.03
ų
Cell a
3.3160
Å
Cell b
5.9176
Å
Cell c
11.4686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2MnN4
Y
2.00 · 12.5%
Pu
4.00 · 25.0%
Mn
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-1.2400
eV/atom
Corrected total energy
-172.0533
eV
Raw total energy
-172.0533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
21.8322
Total magnetisation
11.9527
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

YPuMnN3 PuN

Computed at

2022-07-18 08:51:53.270479

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: agm004777066).

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 agm004777066
data_agm004777066
_cell_length_a     3.31603
_cell_length_b     5.91764
_cell_length_c     11.46857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.27104
_cell_volume       216.03490
_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 0.10832 0.21664 0.75000 1.00000
  Y2 Y 0.89168 0.78336 0.25000 1.00000
  Pu1 Pu 0.36824 0.73648 0.55256 1.00000
  Pu2 Pu 0.63176 0.26352 0.05256 1.00000
  Pu3 Pu 0.63176 0.26352 0.44744 1.00000
  Pu4 Pu 0.36824 0.73648 0.94744 1.00000
  Mn1 Mn 0.84445 0.68890 0.75000 1.00000
  Mn2 Mn 0.15555 0.31110 0.25000 1.00000
  N1 N 0.27036 0.54072 0.12349 1.00000
  N2 N 0.72964 0.45928 0.62349 1.00000
  N3 N 0.72964 0.45928 0.87651 1.00000
  N4 N 0.27036 0.54072 0.37651 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44795 0.89591 0.75000 1.00000
  N8 N 0.55205 0.10409 0.25000 1.00000
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