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La3NdY4O12

Alexandria ALEX

Alex-ID: agm044954536 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
La3NdY4O12
Alex-ID
agm044954536
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.80
ų
Cell a
5.8922
Å
Cell b
8.6055
Å
Cell c
6.1099
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdY4O12
La
3.00 · 15.0%
Nd
1.00 · 5.0%
Y
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-3.8717
eV/atom
Corrected total energy
-182.3384
eV
Raw total energy
-173.9110
eV

Electronic Structure

Indirect band gap
4.4566
eV
Direct band gap
4.4566
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

La5Nd11O24 La2O3 Y2O3

Computed at

2024-12-07 10:44:11.587928

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: agm044954536).

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 agm044954536
data_agm044954536
_cell_length_a     5.89224
_cell_length_b     8.60546
_cell_length_c     6.10989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02342
_cell_angle_gamma  90.00000
_cell_volume       309.80492
_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 0.01598 0.50000 0.95177 1.00000
  La2 La 0.51317 0.00000 0.54495 1.00000
  La3 La 0.98311 0.00000 0.04900 1.00000
  Nd1 Nd 0.47699 0.50000 0.44671 1.00000
  Y1 Y 0.50091 0.74867 0.99803 1.00000
  Y2 Y 0.99766 0.25217 0.49995 1.00000
  Y3 Y 0.50091 0.25133 0.99803 1.00000
  Y4 Y 0.99766 0.74783 0.49995 1.00000
  O1 O 0.63495 0.50000 0.06808 1.00000
  O2 O 0.85783 0.50000 0.56288 1.00000
  O3 O 0.36855 0.00000 0.93635 1.00000
  O4 O 0.13105 0.00000 0.43674 1.00000
  O5 O 0.81309 0.81892 0.80966 1.00000
  O6 O 0.69133 0.17806 0.30554 1.00000
  O7 O 0.19669 0.32506 0.19767 1.00000
  O8 O 0.30970 0.67695 0.69103 1.00000
  O9 O 0.19669 0.67494 0.19767 1.00000
  O10 O 0.30970 0.32305 0.69103 1.00000
  O11 O 0.81309 0.18108 0.80966 1.00000
  O12 O 0.69133 0.82194 0.30554 1.00000
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