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Li2Pu2As2P

Alexandria ALEX

Alex-ID: agm004556563 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Pu2As2P
Alex-ID
agm004556563
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.16
ų
Cell a
3.9999
Å
Cell b
5.9678
Å
Cell c
6.7932
Å
α angle
66.23
°
β angle
90.04
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu2As2P
Li
2.00 · 28.6%
Pu
2.00 · 28.6%
As
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.7753
eV/atom
Corrected total energy
-52.6273
eV
Raw total energy
-52.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
17.6600
Total magnetisation
9.3073
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

LiPuAs2 Li3PuAs2 PuP

Computed at

2022-06-22 06:46:23.339926

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: agm004556563).

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 agm004556563
data_agm004556563
_cell_length_a     3.99992
_cell_length_b     5.96779
_cell_length_c     6.79316
_cell_angle_alpha  66.23269
_cell_angle_beta   90.04376
_cell_angle_gamma  70.49617
_cell_volume       138.15719
_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 0.77226 0.45523 0.89780 1.00000
  Li2 Li 0.22774 0.54477 0.10220 1.00000
  Pu1 Pu 0.43822 0.12262 0.68423 1.00000
  Pu2 Pu 0.56178 0.87738 0.31577 1.00000
  As1 As 0.83426 0.33116 0.33573 1.00000
  As2 As 0.16574 0.66884 0.66427 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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