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Ba2Pu(MgBi2)2

Alexandria ALEX

Alex-ID: agm011509941 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pu(MgBi2)2
Alex-ID
agm011509941
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.24
ų
Cell a
9.0033
Å
Cell b
9.0033
Å
Cell c
7.6159
Å
α angle
72.12
°
β angle
72.12
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pu(MgBi2)2
Ba
2.00 · 22.2%
Pu
1.00 · 11.1%
Mg
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-42.4074
eV
Raw total energy
-42.4074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
16.7405
Total magnetisation
5.4563
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

PuBi Ba2MgBi2 Ba2Bi3 Ba(MgBi)2

Computed at

2024-04-22 17:46:19.962031

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: agm011509941).

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 agm011509941
data_agm011509941
_cell_length_a     9.00331
_cell_length_b     9.00331
_cell_length_c     7.61588
_cell_angle_alpha  72.11536
_cell_angle_beta   72.11536
_cell_angle_gamma  32.49639
_cell_volume       314.23738
_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
  Ba1 Ba 0.86216 0.86216 0.09944 1.00000
  Ba2 Ba 0.13784 0.13784 0.90056 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.33571 0.33571 0.49048 1.00000
  Mg2 Mg 0.66429 0.66429 0.50952 1.00000
  Bi1 Bi 0.79651 0.79651 0.69822 1.00000
  Bi2 Bi 0.20349 0.20349 0.30178 1.00000
  Bi3 Bi 0.50440 0.50440 0.22098 1.00000
  Bi4 Bi 0.49560 0.49560 0.77902 1.00000
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