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Pm5(DyEr)2

Alexandria ALEX

Alex-ID: agm010064407 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(DyEr)2
Alex-ID
agm010064407
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.12
ų
Cell a
6.2057
Å
Cell b
6.2390
Å
Cell c
8.0300
Å
α angle
75.15
°
β angle
82.71
°
γ angle
80.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(DyEr)2
Pm
5.00 · 55.6%
Dy
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-41.9196
eV
Raw total energy
-41.9196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1177
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_511_spg2

Decomposition

Pm3Dy2Er Pm PmEr2

Computed at

2024-05-12 14:25:40.471085

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: agm010064407).

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 agm010064407
data_agm010064407
_cell_length_a     6.20569
_cell_length_b     6.23899
_cell_length_c     8.03002
_cell_angle_alpha  75.15253
_cell_angle_beta   82.70588
_cell_angle_gamma  80.35320
_cell_volume       295.11643
_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 0.22348 0.11301 0.55448 1.00000
  Pm2 Pm 0.77652 0.88699 0.44552 1.00000
  Pm3 Pm 0.11225 0.55663 0.77809 1.00000
  Pm4 Pm 0.88775 0.44337 0.22191 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33503 0.66761 0.33065 1.00000
  Dy2 Dy 0.66497 0.33239 0.66935 1.00000
  Er1 Er 0.44454 0.22245 0.10960 1.00000
  Er2 Er 0.55546 0.77755 0.89040 1.00000
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