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LiPu2BO8

Alexandria ALEX

Alex-ID: agm004900544 · Space group: Cmmm (#65)

Basic Information

Formula
LiPu2BO8
Alex-ID
agm004900544
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.32
ų
Cell a
4.7355
Å
Cell b
4.7354
Å
Cell c
7.3442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2BO8
Li
1.00 · 8.3%
Pu
2.00 · 16.7%
B
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-2.7366
eV/atom
Corrected total energy
-109.7597
eV
Raw total energy
-104.1414
eV

Electronic Structure

Indirect band gap
0.2854
eV
Direct band gap
0.3403
eV
DOS at Fermi level
4.9501
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

Pu2O5 LiPuO4 Li3B7O12 PuO3

Computed at

2023-01-01 22:26:29.810843

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: agm004900544).

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 agm004900544
data_agm004900544
_cell_length_a     4.73546
_cell_length_b     4.73544
_cell_length_c     7.34419
_cell_angle_alpha  89.99955
_cell_angle_beta   89.99859
_cell_angle_gamma  99.72824
_cell_volume       162.32128
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.73407 1.00000
  Pu2 Pu 0.50000 0.50000 0.26593 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25015 0.74985 0.26392 1.00000
  O2 O 0.78948 0.78948 0.00000 1.00000
  O3 O 0.74986 0.25014 0.26392 1.00000
  O4 O 0.74985 0.25015 0.73608 1.00000
  O5 O 0.21052 0.21052 1.00000 1.00000
  O6 O 0.25014 0.74986 0.73608 1.00000
  O7 O 0.70258 0.70258 0.50000 1.00000
  O8 O 0.29742 0.29742 0.50000 1.00000
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