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La2DyPd3

Alexandria ALEX

Alex-ID: agm035003751 · Space group: Cmmm (#65)

Basic Information

Formula
La2DyPd3
Alex-ID
agm035003751
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.78
ų
Cell a
8.1515
Å
Cell b
8.1515
Å
Cell c
7.1760
Å
α angle
89.99
°
β angle
90.01
°
γ angle
36.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyPd3
La
4.00 · 33.3%
Dy
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.7997
eV/atom
Corrected total energy
-69.6712
eV
Raw total energy
-69.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
8.2948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

DyPd LaPd

Computed at

2025-04-14 05:34:18

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: agm035003751).

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 agm035003751
data_agm035003751
_cell_length_a     8.15149
_cell_length_b     8.15149
_cell_length_c     7.17597
_cell_angle_alpha  89.99080
_cell_angle_beta   90.00920
_cell_angle_gamma  36.67322
_cell_volume       284.78124
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.33369 0.33369 0.00000 1.00000
  La4 La 0.66631 0.66631 0.00000 1.00000
  Dy1 Dy 0.33241 0.33241 0.50000 1.00000
  Dy2 Dy 0.66759 0.66759 0.50000 1.00000
  Pd1 Pd 0.82550 0.82576 0.72915 1.00000
  Pd2 Pd 0.49971 0.50029 0.26118 1.00000
  Pd3 Pd 0.17450 0.17424 0.27085 1.00000
  Pd4 Pd 0.82576 0.82550 0.27085 1.00000
  Pd5 Pd 0.17424 0.17450 0.72915 1.00000
  Pd6 Pd 0.50029 0.49971 0.73882 1.00000
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