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La7Pr2Dy3

Alexandria ALEX

Alex-ID: agm024408888 · Space group: C2/m (#12)

Basic Information

Formula
La7Pr2Dy3
Alex-ID
agm024408888
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.03
ų
Cell a
17.8608
Å
Cell b
17.8608
Å
Cell c
6.3324
Å
α angle
86.36
°
β angle
93.64
°
γ angle
167.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr2Dy3
La
7.00 · 58.3%
Pr
2.00 · 16.7%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-57.7635
eV
Raw total energy
-57.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

La5Pr La2Pr LaDy4

Computed at

2024-12-19 06:46:15

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: agm024408888).

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 agm024408888
data_agm024408888
_cell_length_a     17.86083
_cell_length_b     17.86083
_cell_length_c     6.33237
_cell_angle_alpha  86.35643
_cell_angle_beta   93.64357
_cell_angle_gamma  167.85786
_cell_volume       424.03136
_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 0.25153 0.74847 0.74681 1.00000
  La2 La 0.74847 0.25153 0.25319 1.00000
  La3 La 0.58488 0.41512 0.19225 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.41512 0.58488 0.80775 1.00000
  La6 La 0.91633 0.08367 0.31007 1.00000
  La7 La 0.08367 0.91633 0.68993 1.00000
  Pr1 Pr 0.66741 0.33259 0.88219 1.00000
  Pr2 Pr 0.33259 0.66741 0.11781 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16677 0.83323 0.38627 1.00000
  Dy3 Dy 0.83323 0.16677 0.61373 1.00000
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