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La2Nd3Y2

Alexandria ALEX

Alex-ID: agm009809247 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Y2
Alex-ID
agm009809247
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.39
ų
Cell a
8.1774
Å
Cell b
8.1774
Å
Cell c
8.9688
Å
α angle
69.14
°
β angle
110.86
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Y2
La
2.00 · 28.6%
Nd
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-36.9721
eV
Raw total energy
-36.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8027
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2025-05-23 06:50:49

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: agm009809247).

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 agm009809247
data_agm009809247
_cell_length_a     8.17744
_cell_length_b     8.17744
_cell_length_c     8.96878
_cell_angle_alpha  69.14032
_cell_angle_beta   110.85968
_cell_angle_gamma  154.03834
_cell_volume       244.39372
_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 0.85831 0.14169 0.57366 1.00000
  La2 La 0.14169 0.85831 0.42634 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.71581 0.28419 0.14390 1.00000
  Nd3 Nd 0.28419 0.71581 0.85610 1.00000
  Y1 Y 0.57200 0.42800 0.71675 1.00000
  Y2 Y 0.42800 0.57200 0.28325 1.00000
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