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LiNd4CuO8

Alexandria ALEX

Alex-ID: agm018368231 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiNd4CuO8
Alex-ID
agm018368231
Elements
4
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.55
ų
Cell a
6.7503
Å
Cell b
6.7503
Å
Cell c
5.6317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd4CuO8
Li
1.00 · 7.1%
Nd
4.00 · 28.6%
Cu
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-3.1104
eV/atom
Corrected total energy
-108.3746
eV
Raw total energy
-102.7563
eV

Electronic Structure

Indirect band gap
0.3673
eV
Direct band gap
0.6242
eV
DOS at Fermi level
0.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_26_spg65

Decomposition

Nd4Cu2O9 Li3CuO3 Nd2O3

Computed at

2024-11-02 01:01:31.165293

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: agm018368231).

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 agm018368231
data_agm018368231
_cell_length_a     6.75034
_cell_length_b     6.75034
_cell_length_c     5.63171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.70062
_cell_volume       194.55122
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.64947 0.35053 0.00000 1.00000
  Nd2 Nd 0.14883 0.85117 0.50000 1.00000
  Nd3 Nd 0.85117 0.14883 0.50000 1.00000
  Nd4 Nd 0.35053 0.64947 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.74895 1.00000
  O2 O 0.50000 0.00000 0.25105 1.00000
  O3 O 0.00000 0.50000 0.25105 1.00000
  O4 O 0.23707 0.23707 0.23683 1.00000
  O5 O 0.50000 0.00000 0.74895 1.00000
  O6 O 0.23707 0.23707 0.76317 1.00000
  O7 O 0.76293 0.76293 0.76317 1.00000
  O8 O 0.76293 0.76293 0.23683 1.00000
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