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LiCa2PuO5

Alexandria ALEX

Alex-ID: agm005150737 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCa2PuO5
Alex-ID
agm005150737
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
245.19
ų
Cell a
3.3884
Å
Cell b
6.8562
Å
Cell c
10.8920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2PuO5
Li
2.00 · 11.1%
Ca
4.00 · 22.2%
Pu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-3.1001
eV/atom
Corrected total energy
-145.8841
eV
Raw total energy
-138.8612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.8652
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Ca3PuO6 Li3PuO4 CaO PuO2

Computed at

2023-01-09 15:45:24.620295

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: agm005150737).

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 agm005150737
data_agm005150737
_cell_length_a     3.38837
_cell_length_b     6.85616
_cell_length_c     10.89196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.30620
_cell_volume       245.18666
_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 0.54591 0.09181 0.93520 1.00000
  Li2 Li 0.45409 0.90819 0.43520 1.00000
  Ca1 Ca 0.87605 0.75209 0.81989 1.00000
  Ca2 Ca 0.07605 0.15211 0.66630 1.00000
  Ca3 Ca 0.12395 0.24791 0.31989 1.00000
  Ca4 Ca 0.92395 0.84789 0.16630 1.00000
  Pu1 Pu 0.78395 0.56789 0.52851 1.00000
  Pu2 Pu 0.21605 0.43211 0.02851 1.00000
  O1 O 0.36919 0.73837 0.00518 1.00000
  O2 O 0.70854 0.41708 0.90298 1.00000
  O3 O 0.49244 0.98488 0.77295 1.00000
  O4 O 0.26835 0.53671 0.66081 1.00000
  O5 O 0.93486 0.86972 0.53216 1.00000
  O6 O 0.63081 0.26163 0.50518 1.00000
  O7 O 0.29146 0.58292 0.40298 1.00000
  O8 O 0.50756 0.01512 0.27295 1.00000
  O9 O 0.73165 0.46329 0.16081 1.00000
  O10 O 0.06514 0.13028 0.03216 1.00000
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