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La5(DyY6)2

Alexandria ALEX

Alex-ID: agm005654166 · Space group: C2/m (#12)

Basic Information

Formula
La5(DyY6)2
Alex-ID
agm005654166
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
645.51
ų
Cell a
7.2057
Å
Cell b
14.9873
Å
Cell c
16.3281
Å
α angle
154.03
°
β angle
90.00
°
γ angle
103.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(DyY6)2
La
5.00 · 26.3%
Dy
2.00 · 10.5%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-109.4146
eV
Raw total energy
-109.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_533_spg2

Decomposition

Dy5Y DyY5 LaY2

Computed at

2023-06-26 19:39:15.255552

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: agm005654166).

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 agm005654166
data_agm005654166
_cell_length_a     7.20571
_cell_length_b     14.98731
_cell_length_c     16.32810
_cell_angle_alpha  154.02690
_cell_angle_beta   90.00002
_cell_angle_gamma  103.90970
_cell_volume       645.51443
_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 0.25005 0.50011 0.49875 1.00000
  La2 La 0.50452 0.00905 0.41030 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.49548 0.99095 0.58970 1.00000
  La5 La 0.74995 0.49989 0.50125 1.00000
  Dy1 Dy 0.75079 0.00000 1.00000 1.00000
  Dy2 Dy 0.24921 1.00000 0.00000 1.00000
  Y1 Y 0.96251 0.92502 0.11803 1.00000
  Y2 Y 0.02164 0.56261 0.95353 1.00000
  Y3 Y 0.54097 0.56261 0.95353 1.00000
  Y4 Y 0.04319 0.59546 0.38581 1.00000
  Y5 Y 0.55227 0.59546 0.38581 1.00000
  Y6 Y 0.53844 0.07689 0.88132 1.00000
  Y7 Y 0.46156 0.92311 0.11868 1.00000
  Y8 Y 0.95681 0.40454 0.61419 1.00000
  Y9 Y 0.44773 0.40454 0.61419 1.00000
  Y10 Y 0.97836 0.43739 0.04647 1.00000
  Y11 Y 0.45903 0.43739 0.04647 1.00000
  Y12 Y 0.03749 0.07498 0.88197 1.00000
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