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La4PmDy3

Alexandria ALEX

Alex-ID: agm003552308 · Space group: Pmn2_1 (#31)

Basic Information

Formula
La4PmDy3
Alex-ID
agm003552308
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
556.86
ų
Cell a
6.4114
Å
Cell b
7.3815
Å
Cell c
11.7665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmDy3
La
8.00 · 50.0%
Pm
2.00 · 12.5%
Dy
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-75.9990
eV
Raw total energy
-75.9990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
27.4713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

La2PmDy La5Dy LaDy4

Computed at

2022-03-22 16:58:38.727265

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: agm003552308).

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 agm003552308
data_agm003552308
_cell_length_a     6.41141
_cell_length_b     7.38150
_cell_length_c     11.76653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.86073
_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 0.14280 0.87260 0.00000 1.00000
  La2 La 0.65866 0.12999 0.00000 1.00000
  La3 La 0.97820 0.12514 0.25589 1.00000
  La4 La 0.47820 0.87486 0.24411 1.00000
  La5 La 0.15866 0.87001 0.50000 1.00000
  La6 La 0.64280 0.12740 0.50000 1.00000
  La7 La 0.47820 0.87486 0.75589 1.00000
  La8 La 0.97820 0.12514 0.74411 1.00000
  Pm1 Pm 0.15052 0.37489 0.00000 1.00000
  Pm2 Pm 0.65052 0.62511 0.50000 1.00000
  Dy1 Dy 0.64794 0.61893 0.00000 1.00000
  Dy2 Dy 0.97948 0.62026 0.24967 1.00000
  Dy3 Dy 0.47948 0.37974 0.25033 1.00000
  Dy4 Dy 0.14794 0.38107 0.50000 1.00000
  Dy5 Dy 0.47948 0.37974 0.74967 1.00000
  Dy6 Dy 0.97948 0.62026 0.75033 1.00000
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