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Li2PaCuO5

Alexandria ALEX

Alex-ID: agm005175645 · Space group: Immm (#71)

Basic Information

Formula
Li2PaCuO5
Alex-ID
agm005175645
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
96.31
ų
Cell a
3.5130
Å
Cell b
5.3913
Å
Cell c
6.0174
Å
α angle
116.61
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaCuO5
Li
2.00 · 22.2%
Pa
1.00 · 11.1%
Cu
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3763
eV/atom
Formation energy
-2.2491
eV/atom
Corrected total energy
-62.5194
eV
Raw total energy
-59.0079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.3950
Total magnetisation
0.5098
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

LiPaO3 LiCuO2

Computed at

2023-01-08 08:34:51.041638

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: agm005175645).

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 agm005175645
data_agm005175645
_cell_length_a     3.51297
_cell_length_b     5.39134
_cell_length_c     6.01741
_cell_angle_alpha  116.61406
_cell_angle_beta   106.97176
_cell_angle_gamma  90.00000
_cell_volume       96.30818
_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 0.20873 0.20873 0.41747 1.00000
  Li2 Li 0.79127 0.79127 0.58253 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62423 0.83451 0.24846 1.00000
  O2 O 0.37577 0.16549 0.75154 1.00000
  O3 O 0.37577 0.58605 0.75154 1.00000
  O4 O 0.62423 0.41395 0.24846 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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