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LiErPuO4

Alexandria ALEX

Alex-ID: agm005059627 · Space group: Cmcm (#63)

Basic Information

Formula
LiErPuO4
Alex-ID
agm005059627
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.03
ų
Cell a
5.6700
Å
Cell b
5.6700
Å
Cell c
6.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErPuO4
Li
2.00 · 14.3%
Er
2.00 · 14.3%
Pu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
-3.1905
eV/atom
Corrected total energy
-125.9494
eV
Raw total energy
-120.3311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.9742
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

LiErO2 PuO2

Computed at

2022-07-15 11:31:43.647321

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: agm005059627).

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 agm005059627
data_agm005059627
_cell_length_a     5.67002
_cell_length_b     5.67002
_cell_length_c     6.87237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.73040
_cell_volume       199.03355
_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 0.15524 0.84476 0.25000 1.00000
  Li2 Li 0.84476 0.15524 0.75000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83887 0.16113 0.25000 1.00000
  Pu2 Pu 0.16113 0.83887 0.75000 1.00000
  O1 O 0.24845 0.25297 0.75000 1.00000
  O2 O 0.74703 0.75155 0.75000 1.00000
  O3 O 0.73291 0.26709 0.98773 1.00000
  O4 O 0.73291 0.26709 0.51227 1.00000
  O5 O 0.26709 0.73291 0.01227 1.00000
  O6 O 0.26709 0.73291 0.48773 1.00000
  O7 O 0.75155 0.74703 0.25000 1.00000
  O8 O 0.25297 0.24845 0.25000 1.00000
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