Navigation

HEAS Data Platform · Materials Science Database

LiPrNdO2

Alexandria ALEX

Alex-ID: agm005286205 · Space group: C2/m (#12)

Basic Information

Formula
LiPrNdO2
Alex-ID
agm005286205
Elements
4
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.76
ų
Cell a
6.2117
Å
Cell b
6.2117
Å
Cell c
6.0509
Å
α angle
36.28
°
β angle
36.28
°
γ angle
45.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrNdO2
Li
1.00 · 20.0%
Pr
1.00 · 20.0%
Nd
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7252
eV/atom
Formation energy
-1.7884
eV/atom
Corrected total energy
-30.3283
eV
Raw total energy
-28.9237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2085_spg12

Decomposition

Pr2O3 Nd2O3 Li Pr

Computed at

2023-04-20 19:10:41.307657

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: agm005286205).

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 agm005286205
data_agm005286205
_cell_length_a     6.21166
_cell_length_b     6.21166
_cell_length_c     6.05087
_cell_angle_alpha  36.28238
_cell_angle_beta   36.28238
_cell_angle_gamma  45.22151
_cell_volume       80.76025
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25871 0.25871 0.25696 1.00000
  O2 O 0.74129 0.74129 0.74304 1.00000
Get direct link