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YbPuBi

Alexandria ALEX

Alex-ID: agm002359615 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YbPuBi
Alex-ID
agm002359615
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.30
ų
Cell a
3.5855
Å
Cell b
3.5855
Å
Cell c
12.8812
Å
α angle
98.07
°
β angle
98.07
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPuBi
Yb
2.00 · 33.3%
Bi
2.00 · 33.3%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6153
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-39.2797
eV
Raw total energy
-39.2797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
6.2564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_599_spg139

Decomposition

Yb4Bi3 Pu4Bi3 Pu

Computed at

2019-02-05 14:21:50

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: agm002359615).

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 agm002359615
data_agm002359615
_cell_length_a     3.58551
_cell_length_b     3.58551
_cell_length_c     12.88122
_cell_angle_alpha  98.07123
_cell_angle_beta   98.07123
_cell_angle_gamma  89.97719
_cell_volume       162.30383
_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
  Yb1 Yb 0.31065 0.31065 0.62299 1.00000
  Yb2 Yb 0.68935 0.68935 0.37701 1.00000
  Bi1 Bi 0.10592 0.10592 0.21009 1.00000
  Bi2 Bi 0.89408 0.89408 0.78991 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
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