Navigation

HEAS Data Platform · Materials Science Database

La5(PmDy)2

Alexandria ALEX

Alex-ID: agm008969641 · Space group: C2/m (#12)

Basic Information

Formula
La5(PmDy)2
Alex-ID
agm008969641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.59
ų
Cell a
8.2076
Å
Cell b
8.2076
Å
Cell c
8.2305
Å
α angle
72.29
°
β angle
72.29
°
γ angle
37.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmDy)2
La
5.00 · 55.6%
Pm
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-43.1415
eV
Raw total energy
-43.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

La7Dy La2PmDy LaPm

Computed at

2024-05-14 11:46:01.005993

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: agm008969641).

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 agm008969641
data_agm008969641
_cell_length_a     8.20760
_cell_length_b     8.20760
_cell_length_c     8.23046
_cell_angle_alpha  72.28602
_cell_angle_beta   72.28602
_cell_angle_gamma  37.07820
_cell_volume       316.59453
_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 0.66642 0.66642 0.99935 1.00000
  La2 La 0.33358 0.33358 0.00065 1.00000
  La3 La 0.77766 0.77766 0.33542 1.00000
  La4 La 0.22234 0.22234 0.66458 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.89121 0.89121 0.66554 1.00000
  Pm2 Pm 0.10879 0.10879 0.33446 1.00000
  Dy1 Dy 0.55476 0.55476 0.66124 1.00000
  Dy2 Dy 0.44524 0.44524 0.33876 1.00000
Get direct link