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LaNd2(DyY)2

Alexandria ALEX

Alex-ID: agm023211568 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaNd2(DyY)2
Alex-ID
agm023211568
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.08
ų
Cell a
6.2787
Å
Cell b
6.2787
Å
Cell c
8.0785
Å
α angle
82.49
°
β angle
97.51
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(DyY)2
La
1.00 · 14.3%
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-36.4278
eV
Raw total energy
-36.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Nd3(DyY2)2 La3Nd5 Nd3Dy5 LaY2

Computed at

2025-05-31 03:45:25

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: agm023211568).

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 agm023211568
data_agm023211568
_cell_length_a     6.27874
_cell_length_b     6.27874
_cell_length_c     8.07853
_cell_angle_alpha  82.49365
_cell_angle_beta   97.50635
_cell_angle_gamma  131.76967
_cell_volume       235.08325
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.28554 0.71446 0.85543 1.00000
  Nd2 Nd 0.71446 0.28554 0.14457 1.00000
  Dy1 Dy 0.42812 0.57188 0.28976 1.00000
  Dy2 Dy 0.57188 0.42812 0.71024 1.00000
  Y1 Y 0.85757 0.14243 0.56921 1.00000
  Y2 Y 0.14243 0.85757 0.43079 1.00000
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