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TbDy2Pu3N6

Alexandria ALEX

Alex-ID: agm044327272 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2Pu3N6
Alex-ID
agm044327272
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.49
ų
Cell a
6.0403
Å
Cell b
6.0403
Å
Cell c
5.9972
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Pu3N6
Tb
1.00 · 8.3%
Dy
2.00 · 16.7%
Pu
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.6572
eV/atom
Corrected total energy
-124.4370
eV
Raw total energy
-124.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9390
Total magnetisation
14.2179
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy3PuN4 DyPu2N3 TbPu2N3

Computed at

2025-01-21 06:36:29

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: agm044327272).

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 agm044327272
data_agm044327272
_cell_length_a     6.04026
_cell_length_b     6.04026
_cell_length_c     5.99721
_cell_angle_alpha  80.33344
_cell_angle_beta   99.66656
_cell_angle_gamma  60.00303
_cell_volume       178.49376
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33332 0.33332 0.50000 1.00000
  Dy2 Dy 0.66668 0.66668 0.50000 1.00000
  Pu1 Pu 0.16666 0.16666 0.00000 1.00000
  Pu2 Pu 0.83334 0.83334 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  N1 N 0.42100 0.91366 0.75895 1.00000
  N2 N 0.24836 0.75164 0.24108 1.00000
  N3 N 0.57900 0.08634 0.24105 1.00000
  N4 N 0.08634 0.57900 0.75895 1.00000
  N5 N 0.75164 0.24836 0.75892 1.00000
  N6 N 0.91366 0.42100 0.24105 1.00000
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