Navigation

HEAS Data Platform · Materials Science Database

Pm2(DyEr3)3

Alexandria ALEX

Alex-ID: agm005616248 · Space group: P-1 (#2)

Basic Information

Formula
Pm2(DyEr3)3
Alex-ID
agm005616248
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
439.36
ų
Cell a
3.5054
Å
Cell b
19.3503
Å
Cell c
13.0140
Å
α angle
35.57
°
β angle
58.82
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(DyEr3)3
Pm
2.00 · 14.3%
Dy
3.00 · 21.4%
Er
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-63.6267
eV
Raw total energy
-63.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
21.1581
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C9_265_spg2

Decomposition

Dy5Er4 PmDyEr4 DyEr5

Computed at

2023-06-14 11:38:56.824500

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: agm005616248).

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 agm005616248
data_agm005616248
_cell_length_a     3.50545
_cell_length_b     19.35026
_cell_length_c     13.01398
_cell_angle_alpha  35.57288
_cell_angle_beta   58.82405
_cell_angle_gamma  64.85744
_cell_volume       439.35649
_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 0.81713 0.27869 0.59883 1.00000
  Pm2 Pm 0.18287 0.72131 0.40117 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.91049 0.35410 0.22607 1.00000
  Dy3 Dy 0.08951 0.64590 0.77393 1.00000
  Er1 Er 1.00000 0.50000 0.50000 1.00000
  Er2 Er 0.81843 0.05856 0.67085 1.00000
  Er3 Er 0.18157 0.94144 0.32915 1.00000
  Er4 Er 0.23197 0.79060 0.03268 1.00000
  Er5 Er 0.76803 0.20940 0.96732 1.00000
  Er6 Er 0.76858 0.13700 0.32178 1.00000
  Er7 Er 0.23142 0.86300 0.67822 1.00000
  Er8 Er 0.94423 0.42790 0.86484 1.00000
  Er9 Er 0.05578 0.57210 0.13516 1.00000
Get direct link