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La2Dy3Y7

Alexandria ALEX

Alex-ID: agm024547523 · Space group: C2/m (#12)

Basic Information

Formula
La2Dy3Y7
Alex-ID
agm024547523
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.67
ų
Cell a
17.5294
Å
Cell b
17.5294
Å
Cell c
6.2056
Å
α angle
86.50
°
β angle
93.50
°
γ angle
168.09
°

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
0.0209
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-68.7604
eV
Raw total energy
-68.7604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
16.8544
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Dy5Y DyY5 LaY2

Computed at

2025-02-03 10:18:13

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: agm024547523).

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 agm024547523
data_agm024547523
_cell_length_a     17.52943
_cell_length_b     17.52943
_cell_length_c     6.20561
_cell_angle_alpha  86.49821
_cell_angle_beta   93.50179
_cell_angle_gamma  168.09367
_cell_volume       392.66677
_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 0.66517 0.33483 0.05646 1.00000
  La2 La 0.33483 0.66517 0.94354 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16584 0.83416 0.55366 1.00000
  Dy3 Dy 0.83416 0.16584 0.44634 1.00000
  Y1 Y 0.25024 0.74976 0.25044 1.00000
  Y2 Y 0.74976 0.25024 0.74956 1.00000
  Y3 Y 0.58265 0.41735 0.36208 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Y5 Y 0.41735 0.58265 0.63792 1.00000
  Y6 Y 0.91805 0.08195 0.13591 1.00000
  Y7 Y 0.08195 0.91805 0.86409 1.00000
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