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TbPu(CN2)3

Alexandria ALEX

Alex-ID: agm021850984 · Space group: R3 (#146)

Basic Information

Formula
TbPu(CN2)3
Alex-ID
agm021850984
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
188.72
ų
Cell a
6.3339
Å
Cell b
6.3339
Å
Cell c
6.3339
Å
α angle
62.25
°
β angle
62.25
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu(CN2)3
Tb
1.00 · 9.1%
Pu
1.00 · 9.1%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.8142
eV/atom
Corrected total energy
-103.3073
eV
Raw total energy
-103.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6463
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC3D6_79_spg146

Decomposition

Pu2(CN2)3 Tb2(CN2)3

Computed at

2024-06-27 06:13:13.516000

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: agm021850984).

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 agm021850984
data_agm021850984
_cell_length_a     6.33386
_cell_length_b     6.33386
_cell_length_c     6.33386
_cell_angle_alpha  62.25362
_cell_angle_beta   62.25362
_cell_angle_gamma  62.25362
_cell_volume       188.71643
_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 0.59182 0.59182 0.59182 1.00000
  Pu1 Pu 0.94136 0.94136 0.94136 1.00000
  C1 C 0.05169 0.48516 0.76185 1.00000
  C2 C 0.76185 0.05169 0.48516 1.00000
  C3 C 0.48516 0.76185 0.05169 1.00000
  N1 N 0.77502 0.92766 0.37396 1.00000
  N2 N 0.92766 0.37396 0.77502 1.00000
  N3 N 0.60156 0.74923 0.17038 1.00000
  N4 N 0.74923 0.17038 0.60156 1.00000
  N5 N 0.17038 0.60156 0.74923 1.00000
  N6 N 0.37396 0.77502 0.92766 1.00000
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