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La6PmDy5

Alexandria ALEX

Alex-ID: agm006118081 · Space group: C2/m (#12)

Basic Information

Formula
La6PmDy5
Alex-ID
agm006118081
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.29
ų
Cell a
6.2440
Å
Cell b
7.4062
Å
Cell c
9.6804
Å
α angle
112.51
°
β angle
91.98
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PmDy5
Pm
1.00 · 8.3%
Dy
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-57.0571
eV
Raw total energy
-57.0571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La2PmDy La5Dy LaDy4

Computed at

2023-08-30 03:39:34.008225

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: agm006118081).

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 agm006118081
data_agm006118081
_cell_length_a     6.24403
_cell_length_b     7.40625
_cell_length_c     9.68044
_cell_angle_alpha  112.50732
_cell_angle_beta   91.97507
_cell_angle_gamma  89.95554
_cell_volume       413.28860
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66667 0.16707 0.33411 1.00000
  Dy2 Dy 0.33240 0.33352 0.66701 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66760 0.66648 0.33299 1.00000
  Dy5 Dy 0.33333 0.83293 0.66589 1.00000
  La1 La 0.83218 0.58244 0.66552 1.00000
  La2 La 0.83211 0.08297 0.66552 1.00000
  La3 La 0.50007 0.74941 0.99999 1.00000
  La4 La 0.49993 0.25059 0.00001 1.00000
  La5 La 0.16789 0.91703 0.33448 1.00000
  La6 La 0.16782 0.41756 0.33448 1.00000
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