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La5(PrDy6)2

Alexandria ALEX

Alex-ID: agm005659192 · Space group: P-1 (#2)

Basic Information

Formula
La5(PrDy6)2
Alex-ID
agm005659192
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
643.14
ų
Cell a
6.8646
Å
Cell b
15.2334
Å
Cell c
16.4731
Å
α angle
155.26
°
β angle
91.23
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrDy6)2
La
5.00 · 26.3%
Pr
2.00 · 10.5%
Dy
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
0.0925
eV/atom
Corrected total energy
-87.6932
eV
Raw total energy
-87.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_416_spg2

Decomposition

LaPr LaDy4

Computed at

2023-06-27 23:06:29.232514

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: agm005659192).

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 agm005659192
data_agm005659192
_cell_length_a     6.86458
_cell_length_b     15.23343
_cell_length_c     16.47308
_cell_angle_alpha  155.26257
_cell_angle_beta   91.23365
_cell_angle_gamma  99.74246
_cell_volume       643.14056
_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 0.23358 0.46833 0.50330 1.00000
  La2 La 0.57535 0.06330 0.44637 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.42465 0.93670 0.55363 1.00000
  La5 La 0.76642 0.53167 0.49670 1.00000
  Pr1 Pr 0.73680 0.95640 0.98779 1.00000
  Pr2 Pr 0.26320 0.04360 0.01221 1.00000
  Dy1 Dy 0.91640 0.99839 0.24295 1.00000
  Dy2 Dy 0.12170 0.60125 0.98579 1.00000
  Dy3 Dy 0.61305 0.51006 0.93081 1.00000
  Dy4 Dy 0.08315 0.44511 0.25766 1.00000
  Dy5 Dy 0.61858 0.52077 0.27662 1.00000
  Dy6 Dy 0.56405 0.94012 0.76435 1.00000
  Dy7 Dy 0.43595 0.05988 0.23565 1.00000
  Dy8 Dy 0.91685 0.55489 0.74234 1.00000
  Dy9 Dy 0.38142 0.47923 0.72338 1.00000
  Dy10 Dy 0.87830 0.39875 0.01421 1.00000
  Dy11 Dy 0.38695 0.48994 0.06919 1.00000
  Dy12 Dy 0.08360 0.00161 0.75705 1.00000
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