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La3Nd5O

Alexandria ALEX

Alex-ID: agm072579488 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La3Nd5O
Alex-ID
agm072579488
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
287.70
ų
Cell a
7.4815
Å
Cell b
7.4815
Å
Cell c
5.1398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5O
La
3.00 · 33.3%
Nd
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.6422
eV/atom
Corrected total energy
-49.3825
eV
Raw total energy
-48.6802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7819
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

La3Nd5 La2O3 Nd

Computed at

2024-09-24 16:48:15.075812

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: agm072579488).

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 agm072579488
data_agm072579488
_cell_length_a     7.48155
_cell_length_b     7.48155
_cell_length_c     5.13984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.69532
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.23701 0.76299 0.00000 1.00000
  Nd3 Nd 0.76299 0.23701 0.00000 1.00000
  Nd4 Nd 0.76299 0.76299 0.00000 1.00000
  Nd5 Nd 0.23701 0.23701 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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