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La12DyY7

Alexandria ALEX

Alex-ID: agm003702091 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La12DyY7
Alex-ID
agm003702091
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
704.33
ų
Cell a
8.8975
Å
Cell b
8.8975
Å
Cell c
8.8975
Å
α angle
89.61
°
β angle
89.61
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12DyY7
La
12.00 · 60.0%
Dy
1.00 · 5.0%
Y
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.1820
eV/atom
Corrected total energy
-105.3346
eV
Raw total energy
-105.3346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.1234
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

La7Y La5Dy LaY2

Computed at

2022-04-14 00:45:25.563015

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: agm003702091).

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 agm003702091
data_agm003702091
_cell_length_a     8.89753
_cell_length_b     8.89753
_cell_length_c     8.89753
_cell_angle_alpha  89.61206
_cell_angle_beta   89.61206
_cell_angle_gamma  89.61206
_cell_volume       704.33324
_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 0.85313 0.26583 0.71913 1.00000
  La2 La 0.73417 0.28087 0.14687 1.00000
  La3 La 0.61099 0.14331 0.48271 1.00000
  La4 La 0.85669 0.51729 0.38901 1.00000
  La5 La 0.28087 0.14687 0.73417 1.00000
  La6 La 0.51729 0.38901 0.85669 1.00000
  La7 La 0.48271 0.61099 0.14331 1.00000
  La8 La 0.71913 0.85313 0.26583 1.00000
  La9 La 0.14331 0.48271 0.61099 1.00000
  La10 La 0.38901 0.85669 0.51729 1.00000
  La11 La 0.26583 0.71913 0.85313 1.00000
  La12 La 0.14687 0.73417 0.28087 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85796 0.62247 0.93891 1.00000
  Y2 Y 0.37753 0.06109 0.14204 1.00000
  Y3 Y 0.06109 0.14204 0.37753 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.93891 0.85796 0.62247 1.00000
  Y6 Y 0.62247 0.93891 0.85796 1.00000
  Y7 Y 0.14204 0.37753 0.06109 1.00000
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