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Li2Pu2As2O

Alexandria ALEX

Alex-ID: agm004540539 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Pu2As2O
Alex-ID
agm004540539
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.29
ų
Cell a
4.1549
Å
Cell b
4.1549
Å
Cell c
7.9374
Å
α angle
105.17
°
β angle
105.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu2As2O
Li
2.00 · 28.6%
Pu
2.00 · 28.6%
As
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.4861
eV/atom
Corrected total energy
-57.1512
eV
Raw total energy
-56.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6932
Total magnetisation
9.9861
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Li3PuAs2 Pu2O3 PuAs

Computed at

2022-06-22 06:14:51.546376

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: agm004540539).

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 agm004540539
data_agm004540539
_cell_length_a     4.15493
_cell_length_b     4.15493
_cell_length_c     7.93738
_cell_angle_alpha  105.17285
_cell_angle_beta   105.17285
_cell_angle_gamma  90.00000
_cell_volume       127.29420
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.15538 0.15538 0.31076 1.00000
  Pu2 Pu 0.84462 0.84462 0.68924 1.00000
  As1 As 0.35960 0.35960 0.71920 1.00000
  As2 As 0.64040 0.64040 0.28080 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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