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La2Dy12Y5

Alexandria ALEX

Alex-ID: agm005654129 · Space group: P-1 (#2)

Basic Information

Formula
La2Dy12Y5
Alex-ID
agm005654129
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
612.64
ų
Cell a
7.9947
Å
Cell b
12.8848
Å
Cell c
17.8665
Å
α angle
156.25
°
β angle
122.52
°
γ angle
56.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy12Y5
La
2.00 · 10.5%
Dy
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-96.9671
eV
Raw total energy
-96.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_417_spg2

Decomposition

Dy5Y LaDy4 LaY2

Computed at

2023-06-26 15:59:46.344125

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: agm005654129).

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 agm005654129
data_agm005654129
_cell_length_a     7.99470
_cell_length_b     12.88484
_cell_length_c     17.86651
_cell_angle_alpha  156.25364
_cell_angle_beta   122.51626
_cell_angle_gamma  56.00744
_cell_volume       612.63670
_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 0.73624 0.10694 0.02609 1.00000
  La2 La 0.26376 0.89306 0.97391 1.00000
  Dy1 Dy 0.10832 0.15811 0.29130 1.00000
  Dy2 Dy 0.31574 0.47193 0.86772 1.00000
  Dy3 Dy 0.79334 0.68186 0.92076 1.00000
  Dy4 Dy 0.05079 0.58384 0.39748 1.00000
  Dy5 Dy 0.52514 0.79339 0.44971 1.00000
  Dy6 Dy 0.36480 0.05515 0.76270 1.00000
  Dy7 Dy 0.63520 0.94485 0.23730 1.00000
  Dy8 Dy 0.94921 0.41616 0.60252 1.00000
  Dy9 Dy 0.47485 0.20661 0.55029 1.00000
  Dy10 Dy 0.68426 0.52807 0.13228 1.00000
  Dy11 Dy 0.20666 0.31814 0.07924 1.00000
  Dy12 Dy 0.89168 0.84189 0.70870 1.00000
  Y1 Y 0.42010 0.62790 0.65429 1.00000
  Y2 Y 0.15967 0.73540 0.18415 1.00000
  Y3 Y 1.00000 0.00000 0.50000 1.00000
  Y4 Y 0.84033 0.26460 0.81585 1.00000
  Y5 Y 0.57990 0.37210 0.34571 1.00000
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