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LaPuOs

Alexandria ALEX

Alex-ID: agm005652244 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPuOs
Alex-ID
agm005652244
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
443.93
ų
Cell a
4.5501
Å
Cell b
7.4922
Å
Cell c
13.0225
Å
α angle
90.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuOs
La
6.00 · 33.3%
Pu
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-183.9497
eV
Raw total energy
-183.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
43.2228
Total magnetisation
-10.6251
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

La7Os3 PuOs2 Pu

Computed at

2023-06-18 01:57:35.090881

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: agm005652244).

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 agm005652244
data_agm005652244
_cell_length_a     4.55007
_cell_length_b     7.49223
_cell_length_c     13.02249
_cell_angle_alpha  90.40466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.92806
_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 0.75000 0.51512 0.37835 1.00000
  La2 La 0.25000 0.99306 0.70589 1.00000
  La3 La 0.75000 0.00694 0.29411 1.00000
  La4 La 0.75000 0.63769 0.08256 1.00000
  La5 La 0.25000 0.48488 0.62165 1.00000
  La6 La 0.25000 0.36231 0.91744 1.00000
  Pu1 Pu 0.25000 0.98104 0.09392 1.00000
  Pu2 Pu 0.25000 0.84238 0.45266 1.00000
  Pu3 Pu 0.75000 0.65042 0.78834 1.00000
  Pu4 Pu 0.75000 0.15762 0.54734 1.00000
  Pu5 Pu 0.25000 0.34958 0.21166 1.00000
  Pu6 Pu 0.75000 0.01896 0.90608 1.00000
  Os1 Os 0.25000 0.78233 0.90342 1.00000
  Os2 Os 0.75000 0.28919 0.75371 1.00000
  Os3 Os 0.75000 0.78140 0.57346 1.00000
  Os4 Os 0.75000 0.21767 0.09658 1.00000
  Os5 Os 0.25000 0.21860 0.42654 1.00000
  Os6 Os 0.25000 0.71081 0.24629 1.00000
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