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HEAS Data Platform · Materials Science Database

Pu5Bi3C

Alexandria ALEX

Alex-ID: agm003565656 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pu5Bi3C
Alex-ID
agm003565656
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
480.74
ų
Cell a
6.2396
Å
Cell b
9.4322
Å
Cell c
9.4322
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Bi3C
Pu
10.00 · 55.6%
Bi
6.00 · 33.3%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.2998
eV/atom
Corrected total energy
-190.4487
eV
Raw total energy
-190.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
86.2200
Total magnetisation
7.9425
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Pu4Bi2C Pu4Bi3 C

Computed at

2022-03-24 21:25:37.581929

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: agm003565656).

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 agm003565656
data_agm003565656
_cell_length_a     6.23955
_cell_length_b     9.43223
_cell_length_c     9.43223
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.74325
_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 0.00000 0.33333 0.66667 1.00000
  Pu2 Pu 0.50000 0.66667 0.33333 1.00000
  Pu3 Pu 0.00000 0.66667 0.33333 1.00000
  Pu4 Pu 0.50000 0.33333 0.66667 1.00000
  Pu5 Pu 0.75000 0.79436 0.00000 1.00000
  Pu6 Pu 0.75000 0.20564 0.20564 1.00000
  Pu7 Pu 0.75000 0.00000 0.79436 1.00000
  Pu8 Pu 0.25000 0.20564 0.00000 1.00000
  Pu9 Pu 0.25000 0.79436 0.79436 1.00000
  Pu10 Pu 0.25000 0.00000 0.20564 1.00000
  Bi1 Bi 0.75000 0.39575 0.00000 1.00000
  Bi2 Bi 0.75000 0.60425 0.60425 1.00000
  Bi3 Bi 0.75000 0.00000 0.39575 1.00000
  Bi4 Bi 0.25000 0.60425 0.00000 1.00000
  Bi5 Bi 0.25000 0.39575 0.39575 1.00000
  Bi6 Bi 0.25000 0.00000 0.60425 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
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