Navigation

HEAS Data Platform · Materials Science Database

PmDy8Er3

Alexandria ALEX

Alex-ID: agm005961985 · Space group: I-42m (#121)

Basic Information

Formula
PmDy8Er3
Alex-ID
agm005961985
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
422.88
ų
Cell a
8.3312
Å
Cell b
8.3312
Å
Cell c
8.3312
Å
α angle
94.34
°
β angle
117.52
°
γ angle
117.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy8Er3
Pm
1.00 · 8.3%
Dy
8.00 · 66.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.6669
eV/atom
Formation energy
0.6629
eV/atom
Corrected total energy
-47.3141
eV
Raw total energy
-47.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
18.4613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Dy7Er2 Pm2Dy5Er2 PmDyEr4

Computed at

2023-09-14 12:44:19

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: agm005961985).

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 agm005961985
data_agm005961985
_cell_length_a     8.33124
_cell_length_b     8.33122
_cell_length_c     8.33123
_cell_angle_alpha  94.34400
_cell_angle_beta   117.52454
_cell_angle_gamma  117.52454
_cell_volume       422.88002
_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 0.50884 0.26319 0.26318 1.00000
  Dy2 Dy 0.49116 0.75435 0.75435 1.00000
  Dy3 Dy 1.00000 0.73681 0.24565 1.00000
  Dy4 Dy 1.00000 0.24565 0.73681 1.00000
  Dy5 Dy 0.25254 0.37996 0.37996 1.00000
  Dy6 Dy 0.74746 0.12743 0.12743 1.00000
  Dy7 Dy 0.00000 0.62004 0.87257 1.00000
  Dy8 Dy 0.00000 0.87257 0.62004 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
Get direct link