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BaPu2RuN4

Alexandria ALEX

Alex-ID: agm004776342 · Space group: Cmcm (#63)

Basic Information

Formula
BaPu2RuN4
Alex-ID
agm004776342
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.13
ų
Cell a
3.5370
Å
Cell b
6.2688
Å
Cell c
12.0407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2RuN4
Ba
2.00 · 12.5%
Pu
4.00 · 25.0%
Ru
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.0008
eV/atom
Corrected total energy
-159.3572
eV
Raw total energy
-159.3572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
26.1996
Total magnetisation
16.7382
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

Ba2PuN3 BaN2 Pu2N3 Ru

Computed at

2022-07-18 11:15:07.847321

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: agm004776342).

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 agm004776342
data_agm004776342
_cell_length_a     3.53703
_cell_length_b     6.26877
_cell_length_c     12.04073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.38650
_cell_volume       256.13306
_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
  Ba1 Ba 0.08220 0.16440 0.75000 1.00000
  Ba2 Ba 0.91780 0.83560 0.25000 1.00000
  Pu1 Pu 0.36792 0.73585 0.54897 1.00000
  Pu2 Pu 0.63208 0.26415 0.04897 1.00000
  Pu3 Pu 0.63208 0.26415 0.45103 1.00000
  Pu4 Pu 0.36792 0.73585 0.95103 1.00000
  Ru1 Ru 0.81643 0.63286 0.75000 1.00000
  Ru2 Ru 0.18357 0.36714 0.25000 1.00000
  N1 N 0.24762 0.49524 0.09721 1.00000
  N2 N 0.75238 0.50476 0.59721 1.00000
  N3 N 0.75238 0.50476 0.90279 1.00000
  N4 N 0.24762 0.49524 0.40279 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.39892 0.79785 0.75000 1.00000
  N8 N 0.60108 0.20215 0.25000 1.00000
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