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La4Dy2Y

Alexandria ALEX

Alex-ID: agm025207697 · Space group: C2/m (#12)

Basic Information

Formula
La4Dy2Y
Alex-ID
agm025207697
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.81
ų
Cell a
6.3477
Å
Cell b
6.3477
Å
Cell c
8.1489
Å
α angle
83.06
°
β angle
96.94
°
γ angle
131.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Dy2Y
La
4.00 · 57.1%
Dy
2.00 · 28.6%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-35.1805
eV
Raw total energy
-35.1805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

La5Dy LaDy4 LaY2

Computed at

2025-06-05 06:31:29

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: agm025207697).

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 agm025207697
data_agm025207697
_cell_length_a     6.34766
_cell_length_b     6.34766
_cell_length_c     8.14893
_cell_angle_alpha  83.06152
_cell_angle_beta   96.93848
_cell_angle_gamma  131.74865
_cell_volume       242.81208
_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 0.28577 0.71423 0.85600 1.00000
  La2 La 0.71423 0.28577 0.14400 1.00000
  La3 La 0.42718 0.57282 0.28991 1.00000
  La4 La 0.57282 0.42718 0.71009 1.00000
  Dy1 Dy 0.85678 0.14322 0.57093 1.00000
  Dy2 Dy 0.14322 0.85678 0.42907 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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