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PuMgBi

Alexandria ALEX

Alex-ID: agm005689018 · Space group: Fmmm (#69)

Basic Information

Formula
PuMgBi
Alex-ID
agm005689018
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
194.55
ų
Cell a
4.7058
Å
Cell b
4.7058
Å
Cell c
9.3863
Å
α angle
102.66
°
β angle
102.66
°
γ angle
97.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgBi
Pu
2.00 · 33.3%
Mg
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-39.0692
eV
Raw total energy
-39.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.8277
Total magnetisation
13.4596
μB

Additional Information

Prototype ID

ABC_9327_spg69

Decomposition

Pu(MgBi)2 Pu4Bi3 Mg

Computed at

2023-06-17 19:25:08.262244

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: agm005689018).

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 agm005689018
data_agm005689018
_cell_length_a     4.70581
_cell_length_b     4.70581
_cell_length_c     9.38634
_cell_angle_alpha  102.65979
_cell_angle_beta   102.65980
_cell_angle_gamma  97.22165
_cell_volume       194.55003
_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 0.75723 0.24277 1.00000 1.00000
  Pu2 Pu 0.24277 0.75723 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.64873 0.64873 0.29747 1.00000
  Bi2 Bi 0.35127 0.35127 0.70253 1.00000
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