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La5Nd5Y2

Alexandria ALEX

Alex-ID: agm005651027 · Space group: C2/m (#12)

Basic Information

Formula
La5Nd5Y2
Alex-ID
agm005651027
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.31
ų
Cell a
5.2305
Å
Cell b
11.0235
Å
Cell c
8.2758
Å
α angle
98.71
°
β angle
71.58
°
γ angle
76.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd5Y2
La
5.00 · 41.7%
Nd
5.00 · 41.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-61.1925
eV
Raw total energy
-61.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
21.5928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La3Nd5 LaNd LaY2

Computed at

2023-06-19 13:32:12.100586

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: agm005651027).

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 agm005651027
data_agm005651027
_cell_length_a     5.23053
_cell_length_b     11.02347
_cell_length_c     8.27582
_cell_angle_alpha  98.71291
_cell_angle_beta   71.57805
_cell_angle_gamma  76.27601
_cell_volume       426.31220
_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 0.66535 0.25250 0.41680 1.00000
  La2 La 0.99757 0.25180 0.75307 1.00000
  La3 La 0.00243 0.74820 0.24693 1.00000
  La4 La 0.33465 0.74750 0.58320 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.66869 0.74660 0.91602 1.00000
  Nd3 Nd 0.33262 0.00024 0.33452 1.00000
  Nd4 Nd 0.66738 0.99976 0.66548 1.00000
  Nd5 Nd 0.33131 0.25340 0.08398 1.00000
  Y1 Y 0.33218 0.50019 0.83546 1.00000
  Y2 Y 0.66782 0.49981 0.16454 1.00000
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