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LaPmDy

Alexandria ALEX

Alex-ID: agm097871256 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LaPmDy
Alex-ID
agm097871256
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.98
ų
Cell a
3.6467
Å
Cell b
3.6467
Å
Cell c
17.8855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmDy
La
2.00 · 33.3%
Pm
2.00 · 33.3%
Dy
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-28.4407
eV
Raw total energy
-28.4407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
9.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_651_spg166

Decomposition

Pm3Dy5 LaPm LaDy4

Computed at

2025-04-15 01:22:46

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: agm097871256).

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 agm097871256
data_agm097871256
_cell_length_a     3.64669
_cell_length_b     3.64669
_cell_length_c     17.88546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.98151
_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 0.25371 1.00000
  La2 La 0.00000 0.00000 0.74629 1.00000
  Pm1 Pm 0.33333 0.66667 0.08306 1.00000
  Pm2 Pm 0.66667 0.33333 0.91694 1.00000
  Dy1 Dy 0.33333 0.66667 0.57903 1.00000
  Dy2 Dy 0.66667 0.33333 0.42097 1.00000
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