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LaPmDy6

Alexandria ALEX

Alex-ID: agm005779045 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPmDy6
Alex-ID
agm005779045
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.09
ų
Cell a
6.1692
Å
Cell b
6.1692
Å
Cell c
9.3813
Å
α angle
86.16
°
β angle
117.32
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmDy6
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Dy
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3721
eV/atom
Formation energy
0.3670
eV/atom
Corrected total energy
-34.3643
eV
Raw total energy
-34.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.4691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

Pm3Dy5 Pm2Dy7 LaDy4

Computed at

2023-07-24 22:28:09.307114

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: agm005779045).

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 agm005779045
data_agm005779045
_cell_length_a     6.16916
_cell_length_b     6.16916
_cell_length_c     9.38133
_cell_angle_alpha  86.15988
_cell_angle_beta   117.32283
_cell_angle_gamma  113.81880
_cell_volume       287.09389
_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 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.35856 0.45847 0.29832 1.00000
  Dy2 Dy 0.83985 0.93976 0.29832 1.00000
  Dy3 Dy 0.16015 0.06024 0.70168 1.00000
  Dy4 Dy 0.64144 0.54153 0.70168 1.00000
  Dy5 Dy 0.70162 0.37652 0.07814 1.00000
  Dy6 Dy 0.29838 0.62348 0.92186 1.00000
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