Navigation

HEAS Data Platform · Materials Science Database

Pu(Mg3Bi4)2

Alexandria ALEX

Alex-ID: agm072990769 · Space group: P-1 (#2)

Basic Information

Formula
Pu(Mg3Bi4)2
Alex-ID
agm072990769
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.89
ų
Cell a
6.2453
Å
Cell b
8.6086
Å
Cell c
8.7176
Å
α angle
101.94
°
β angle
91.41
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Mg3Bi4)2
Pu
1.00 · 6.7%
Mg
6.00 · 40.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-57.0001
eV
Raw total energy
-57.0001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
13.6952
Total magnetisation
-5.6060
μB

Additional Information

Prototype ID

AB6C8_745_spg2

Decomposition

PuBi2 Mg3Bi2 Bi

Computed at

2024-10-06 23:02:01.774325

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: agm072990769).

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 agm072990769
data_agm072990769
_cell_length_a     6.24534
_cell_length_b     8.60860
_cell_length_c     8.71762
_cell_angle_alpha  101.93682
_cell_angle_beta   91.40805
_cell_angle_gamma  106.92547
_cell_volume       436.88990
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.33233 0.02402 0.33351 1.00000
  Mg2 Mg 0.78371 0.58750 0.82267 1.00000
  Mg3 Mg 0.26301 0.52518 0.57203 1.00000
  Mg4 Mg 0.66767 0.97598 0.66649 1.00000
  Mg5 Mg 0.21629 0.41250 0.17733 1.00000
  Mg6 Mg 0.73699 0.47482 0.42797 1.00000
  Bi1 Bi 0.41576 0.80369 0.91824 1.00000
  Bi2 Bi 0.58424 0.19631 0.08176 1.00000
  Bi3 Bi 0.45595 0.26474 0.65650 1.00000
  Bi4 Bi 0.96573 0.68674 0.16754 1.00000
  Bi5 Bi 0.06663 0.81078 0.62947 1.00000
  Bi6 Bi 0.54405 0.73526 0.34350 1.00000
  Bi7 Bi 0.03427 0.31326 0.83246 1.00000
  Bi8 Bi 0.93337 0.18922 0.37053 1.00000
Get direct link