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Pu2Mg3Bi4

Alexandria ALEX

Alex-ID: agm005664050 · Space group: Cmce (#64)

Basic Information

Formula
Pu2Mg3Bi4
Alex-ID
agm005664050
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
505.40
ų
Cell a
6.9041
Å
Cell b
8.8214
Å
Cell c
8.9876
Å
α angle
90.00
°
β angle
112.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mg3Bi4
Pu
4.00 · 22.2%
Mg
6.00 · 33.3%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.2789
eV/atom
Corrected total energy
-102.9638
eV
Raw total energy
-102.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
56.9574
Total magnetisation
22.4319
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Pu(MgBi)2 PuBi2

Computed at

2023-06-27 11:03:22.974228

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: agm005664050).

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 agm005664050
data_agm005664050
_cell_length_a     6.90410
_cell_length_b     8.82143
_cell_length_c     8.98763
_cell_angle_alpha  90.00000
_cell_angle_beta   112.58720
_cell_angle_gamma  90.00000
_cell_volume       505.39696
_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 0.11235 0.57706 0.22470 1.00000
  Pu2 Pu 0.88765 0.42294 0.77530 1.00000
  Pu3 Pu 0.38765 0.07706 0.77530 1.00000
  Pu4 Pu 0.61235 0.92294 0.22470 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53455 0.75000 0.56909 1.00000
  Mg4 Mg 0.96545 0.25000 0.43091 1.00000
  Mg5 Mg 0.46545 0.25000 0.43091 1.00000
  Mg6 Mg 0.03455 0.75000 0.56909 1.00000
  Bi1 Bi 0.70891 0.75000 0.91781 1.00000
  Bi2 Bi 0.79109 0.25000 0.08219 1.00000
  Bi3 Bi 0.29109 0.25000 0.08219 1.00000
  Bi4 Bi 0.20891 0.75000 0.91781 1.00000
  Bi5 Bi 0.18569 0.94185 0.37138 1.00000
  Bi6 Bi 0.81431 0.05815 0.62862 1.00000
  Bi7 Bi 0.31431 0.44185 0.62862 1.00000
  Bi8 Bi 0.68569 0.55815 0.37138 1.00000
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