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La2Dy3Y7

Alexandria ALEX

Alex-ID: agm005601769 · Space group: P2/m (#10)

Basic Information

Formula
La2Dy3Y7
Alex-ID
agm005601769
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
396.98
ų
Cell a
3.5365
Å
Cell b
6.4047
Å
Cell c
18.1067
Å
α angle
75.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy3Y7
La
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
0.0848
eV/atom
Corrected total energy
-67.8899
eV
Raw total energy
-67.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
19.7074
Total magnetisation
0.0138
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Dy5Y DyY5 LaY2

Computed at

2023-06-13 19:39:30.185675

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: agm005601769).

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 agm005601769
data_agm005601769
_cell_length_a     3.53646
_cell_length_b     6.40469
_cell_length_c     18.10670
_cell_angle_alpha  75.45845
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.97708
_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 0.50000 0.61486 0.32757 1.00000
  La2 La 0.50000 0.38514 0.67243 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.11242 0.34206 1.00000
  Dy3 Dy 0.00000 0.88758 0.65794 1.00000
  Y1 Y 0.50000 0.24142 0.50131 1.00000
  Y2 Y 0.50000 0.75858 0.49869 1.00000
  Y3 Y 0.00000 0.56139 0.16216 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.43861 0.83784 1.00000
  Y6 Y 0.50000 0.93715 0.83376 1.00000
  Y7 Y 0.50000 0.06285 0.16624 1.00000
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