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La2Pr2Dy2Al

Alexandria ALEX

Alex-ID: agm017997312 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Pr2Dy2Al
Alex-ID
agm017997312
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.93
ų
Cell a
3.6256
Å
Cell b
3.6256
Å
Cell c
17.3025
Å
α angle
83.98
°
β angle
96.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Dy2Al
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.0962
eV/atom
Corrected total energy
-33.0490
eV
Raw total energy
-33.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0784
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

LaPr Dy2Al

Computed at

2025-06-08 15:06:13

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: agm017997312).

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 agm017997312
data_agm017997312
_cell_length_a     3.62562
_cell_length_b     3.62562
_cell_length_c     17.30255
_cell_angle_alpha  83.97943
_cell_angle_beta   96.02057
_cell_angle_gamma  89.98926
_cell_volume       224.92736
_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 0.63041 0.36959 0.76113 1.00000
  La2 La 0.36959 0.63041 0.23887 1.00000
  Pr1 Pr 0.78900 0.21100 0.07804 1.00000
  Pr2 Pr 0.21100 0.78900 0.92196 1.00000
  Dy1 Dy 0.94671 0.05329 0.39312 1.00000
  Dy2 Dy 0.05329 0.94671 0.60688 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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