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La5NdY2

Alexandria ALEX

Alex-ID: agm013113236 · Space group: C2/m (#12)

Basic Information

Formula
La5NdY2
Alex-ID
agm013113236
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
567.20
ų
Cell a
7.3913
Å
Cell b
7.3913
Å
Cell c
12.7180
Å
α angle
73.08
°
β angle
106.92
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdY2
La
10.00 · 62.5%
Nd
2.00 · 12.5%
Y
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-84.5187
eV
Raw total energy
-84.5187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
24.1928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2813_spg12

Decomposition

La2Nd La5Nd LaY2

Computed at

2025-04-01 22:53:15

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: agm013113236).

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 agm013113236
data_agm013113236
_cell_length_a     7.39135
_cell_length_b     7.39135
_cell_length_c     12.71798
_cell_angle_alpha  73.08289
_cell_angle_beta   106.91711
_cell_angle_gamma  119.91418
_cell_volume       567.19658
_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 0.74814 0.74999 0.74802 1.00000
  La2 La 0.25001 0.25186 0.74802 1.00000
  La3 La 0.74999 0.74814 0.25198 1.00000
  La4 La 0.25186 0.25001 0.25198 1.00000
  La5 La 0.25019 0.74981 0.74715 1.00000
  La6 La 0.25162 0.74838 0.25414 1.00000
  La7 La 0.74838 0.25162 0.74586 1.00000
  La8 La 0.74981 0.25019 0.25285 1.00000
  La9 La 0.50000 0.00000 0.00000 1.00000
  La10 La 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
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