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LaNd2Y3

Alexandria ALEX

Alex-ID: agm025644398 · Space group: P-31m (#162)

Basic Information

Formula
LaNd2Y3
Alex-ID
agm025644398
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
405.58
ų
Cell a
6.3241
Å
Cell b
6.3241
Å
Cell c
11.7097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Y3
La
2.00 · 16.7%
Nd
4.00 · 33.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-67.7752
eV
Raw total energy
-67.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
15.5943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_703_spg12

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2024-12-30 06:09:12

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: agm025644398).

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 agm025644398
data_agm025644398
_cell_length_a     6.32410
_cell_length_b     6.32410
_cell_length_c     11.70973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       405.57887
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33303 0.00000 0.25111 1.00000
  Y2 Y 0.33303 0.33303 0.74889 1.00000
  Y3 Y 0.66697 0.00000 0.74889 1.00000
  Y4 Y 0.00000 0.33303 0.25111 1.00000
  Y5 Y 0.66697 0.66697 0.25111 1.00000
  Y6 Y 0.00000 0.66697 0.74889 1.00000
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