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Pu2SbC

Alexandria ALEX

Alex-ID: agm003637037 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pu2SbC
Alex-ID
agm003637037
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.72
ų
Cell a
4.9157
Å
Cell b
6.1104
Å
Cell c
6.1923
Å
α angle
90.00
°
β angle
113.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SbC
Pu
4.00 · 50.0%
Sb
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-84.8944
eV
Raw total energy
-84.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
30.9219
Total magnetisation
20.7746
μB

Additional Information

Prototype ID

ABC2_3911_spg63

Decomposition

Pu4Sb3 C Pu3C2

Computed at

2022-04-14 08:09:43.826762

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: agm003637037).

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 agm003637037
data_agm003637037
_cell_length_a     4.91570
_cell_length_b     6.11042
_cell_length_c     6.19232
_cell_angle_alpha  90.00000
_cell_angle_beta   113.38571
_cell_angle_gamma  90.00000
_cell_volume       170.71965
_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 0.70438 0.25000 0.40876 1.00000
  Pu2 Pu 0.29562 0.75000 0.59124 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.61777 0.75000 0.23554 1.00000
  Sb2 Sb 0.38223 0.25000 0.76446 1.00000
  C1 C 0.83066 0.75000 0.66132 1.00000
  C2 C 0.16934 0.25000 0.33868 1.00000
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