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La(Pu2Os)2

Alexandria ALEX

Alex-ID: agm096548022 · Space group: Pm (#6)

Basic Information

Formula
La(Pu2Os)2
Alex-ID
agm096548022
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
161.06
ų
Cell a
4.4341
Å
Cell b
5.2763
Å
Cell c
6.8883
Å
α angle
92.01
°
β angle
89.88
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pu2Os)2
La
1.00 · 14.3%
Pu
4.00 · 57.1%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
0.1091
eV/atom
Corrected total energy
-83.9513
eV
Raw total energy
-83.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
22.0329
Total magnetisation
-9.4814
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

La7Os3 PuOs2 Pu

Computed at

2025-04-10 22:47:53

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: agm096548022).

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 agm096548022
data_agm096548022
_cell_length_a     4.43408
_cell_length_b     5.27633
_cell_length_c     6.88829
_cell_angle_alpha  92.00997
_cell_angle_beta   89.87823
_cell_angle_gamma  90.00688
_cell_volume       161.05647
_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
  La1 La 0.99875 0.64784 0.84128 1.00000
  Pu1 Pu 0.49979 0.15159 0.81300 1.00000
  Pu2 Pu 0.00076 0.63506 0.30087 1.00000
  Pu3 Pu 0.00018 0.14294 0.61561 1.00000
  Pu4 Pu 0.50042 0.13243 0.31165 1.00000
  Os1 Os 0.00017 0.14864 0.07994 1.00000
  Os2 Os 0.49993 0.64150 0.53765 1.00000
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