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Pu2NbC3

Alexandria ALEX

Alex-ID: agm017183453 · Space group: C2/c (#15)

Basic Information

Formula
Pu2NbC3
Alex-ID
agm017183453
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.54
ų
Cell a
5.8988
Å
Cell b
5.8988
Å
Cell c
5.8315
Å
α angle
80.20
°
β angle
99.80
°
γ angle
61.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NbC3
Pu
4.00 · 33.3%
Nb
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.1332
eV/atom
Corrected total energy
-134.4085
eV
Raw total energy
-134.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
24.0945
Total magnetisation
16.6796
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

Pu2Nb3C4 C Pu3C2

Computed at

2025-04-13 13:48:25

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: agm017183453).

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 agm017183453
data_agm017183453
_cell_length_a     5.89885
_cell_length_b     5.89885
_cell_length_c     5.83154
_cell_angle_alpha  80.19549
_cell_angle_beta   99.80451
_cell_angle_gamma  61.18146
_cell_volume       167.53698
_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
  Pu1 Pu 0.91721 0.91721 0.75000 1.00000
  Pu2 Pu 0.24689 0.24689 0.75000 1.00000
  Pu3 Pu 0.08279 0.08279 0.25000 1.00000
  Pu4 Pu 0.75311 0.75311 0.25000 1.00000
  Nb1 Nb 0.57703 0.57703 0.75000 1.00000
  Nb2 Nb 0.42297 0.42297 0.25000 1.00000
  C1 C 0.20325 0.64598 0.50394 1.00000
  C2 C 0.35402 0.79675 0.00394 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
  C4 C 0.79675 0.35402 0.49606 1.00000
  C5 C 0.00000 0.50000 0.00000 1.00000
  C6 C 0.64598 0.20325 0.99606 1.00000
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