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La2Pr(DyY2)3

Alexandria ALEX

Alex-ID: agm020122690 · Space group: P-31m (#162)

Basic Information

Formula
La2Pr(DyY2)3
Alex-ID
agm020122690
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
395.43
ų
Cell a
6.2698
Å
Cell b
6.2698
Å
Cell c
11.6155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr(DyY2)3
La
2.00 · 16.7%
Pr
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-67.2249
eV
Raw total energy
-67.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
16.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

PrDy5 Dy5Y PrY2 LaY2

Computed at

2024-12-09 21:46:09

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: agm020122690).

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 agm020122690
data_agm020122690
_cell_length_a     6.26976
_cell_length_b     6.26976
_cell_length_c     11.61545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.42898
_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 0.66667 0.33333 0.00000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33333 0.66667 0.50000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33319 0.33319 0.25417 1.00000
  Y2 Y 0.00000 0.33319 0.74583 1.00000
  Y3 Y 0.66681 0.66681 0.74583 1.00000
  Y4 Y 0.66681 0.00000 0.25417 1.00000
  Y5 Y 0.00000 0.66681 0.25417 1.00000
  Y6 Y 0.33319 0.00000 0.74583 1.00000
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