Navigation

HEAS Data Platform · Materials Science Database

Pu21Al8Bi7C12

Alexandria ALEX

Alex-ID: agm019300166 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pu21Al8Bi7C12
Alex-ID
agm019300166
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,035.43
ų
Cell a
11.3556
Å
Cell b
11.3556
Å
Cell c
11.3556
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu21Al8Bi7C12
Pu
21.00 · 43.8%
Al
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.2259
eV/atom
Corrected total energy
-479.6332
eV
Raw total energy
-479.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
188.1766
Total magnetisation
-105.6329
μB

Additional Information

Prototype ID

A7B8C12D21_0_spg225

Decomposition

Pu3BiC PuAl2 Pu4Bi2C C

Computed at

2024-11-14 12:58:17.444676

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: agm019300166).

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 agm019300166
data_agm019300166
_cell_length_a     11.35563
_cell_length_b     11.35563
_cell_length_c     11.35563
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1035.42603
_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 0.50000 0.83913 0.16087 1.00000
  Pu2 Pu 0.83913 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.16087 1.00000
  Pu4 Pu 0.58497 0.13834 0.13834 1.00000
  Pu5 Pu 0.83913 0.16087 0.50000 1.00000
  Pu6 Pu 0.50000 0.83913 0.50000 1.00000
  Pu7 Pu 0.86166 0.86166 0.86166 1.00000
  Pu8 Pu 0.86166 0.86166 0.41503 1.00000
  Pu9 Pu 0.50000 0.16087 0.50000 1.00000
  Pu10 Pu 0.50000 0.16087 0.83913 1.00000
  Pu11 Pu 0.16087 0.83913 0.50000 1.00000
  Pu12 Pu 0.16087 0.50000 0.83913 1.00000
  Pu13 Pu 0.16087 0.50000 0.50000 1.00000
  Pu14 Pu 0.50000 0.50000 0.83913 1.00000
  Pu15 Pu 0.86166 0.41503 0.86166 1.00000
  Pu16 Pu 0.13834 0.58497 0.13834 1.00000
  Pu17 Pu 0.41503 0.86166 0.86166 1.00000
  Pu18 Pu 0.83913 0.50000 0.16087 1.00000
  Pu19 Pu 0.13834 0.13834 0.13834 1.00000
  Pu20 Pu 0.13834 0.13834 0.58497 1.00000
  Pu21 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.68640 0.94080 0.68640 1.00000
  Al2 Al 0.31360 0.31360 0.05920 1.00000
  Al3 Al 0.05920 0.31360 0.31360 1.00000
  Al4 Al 0.94080 0.68640 0.68640 1.00000
  Al5 Al 0.31360 0.31360 0.31360 1.00000
  Al6 Al 0.68640 0.68640 0.68640 1.00000
  Al7 Al 0.68640 0.68640 0.94080 1.00000
  Al8 Al 0.31360 0.05920 0.31360 1.00000
  Bi1 Bi 0.20806 0.20806 0.79194 1.00000
  Bi2 Bi 0.20806 0.79194 0.20806 1.00000
  Bi3 Bi 0.79194 0.79194 0.20806 1.00000
  Bi4 Bi 0.79194 0.20806 0.79194 1.00000
  Bi5 Bi 0.79194 0.20806 0.20806 1.00000
  Bi6 Bi 0.20806 0.79194 0.79194 1.00000
  Bi7 Bi 0.50000 0.50000 0.50000 1.00000
  C1 C 0.09791 0.09791 0.40209 1.00000
  C2 C 0.40209 0.09791 0.40209 1.00000
  C3 C 0.90209 0.59791 0.90209 1.00000
  C4 C 0.59791 0.90209 0.59791 1.00000
  C5 C 0.59791 0.59791 0.90209 1.00000
  C6 C 0.09791 0.40209 0.09791 1.00000
  C7 C 0.40209 0.09791 0.09791 1.00000
  C8 C 0.09791 0.40209 0.40209 1.00000
  C9 C 0.40209 0.40209 0.09791 1.00000
  C10 C 0.90209 0.90209 0.59791 1.00000
  C11 C 0.59791 0.90209 0.90209 1.00000
  C12 C 0.90209 0.59791 0.59791 1.00000
Get direct link