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PmDy2Er3

Alexandria ALEX

Alex-ID: agm005593370 · Space group: C2/c (#15)

Basic Information

Formula
PmDy2Er3
Alex-ID
agm005593370
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
376.59
ų
Cell a
6.1264
Å
Cell b
7.0830
Å
Cell c
9.3733
Å
α angle
112.20
°
β angle
89.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2Er3
Pm
2.00 · 16.7%
Dy
4.00 · 33.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-55.0386
eV
Raw total energy
-55.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
16.8083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

Dy7Er2 Pm2Dy5Er2 PmDyEr4

Computed at

2023-08-24 06:10:30.140199

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: agm005593370).

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 agm005593370
data_agm005593370
_cell_length_a     6.12640
_cell_length_b     7.08305
_cell_length_c     9.37335
_cell_angle_alpha  112.20117
_cell_angle_beta   89.87555
_cell_angle_gamma  90.00100
_cell_volume       376.58735
_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 0.75000 0.12535 1.00000 1.00000
  Pm2 Pm 0.25000 0.87465 0.00000 1.00000
  Dy1 Dy 0.58252 0.54233 0.33433 1.00000
  Dy2 Dy 0.08252 0.79200 0.33433 1.00000
  Dy3 Dy 0.91748 0.20800 0.66567 1.00000
  Dy4 Dy 0.41748 0.45767 0.66567 1.00000
  Er1 Er 0.25000 0.37591 0.00000 1.00000
  Er2 Er 0.75000 0.62409 1.00000 1.00000
  Er3 Er 0.08408 0.29304 0.33551 1.00000
  Er4 Er 0.41592 0.95753 0.66449 1.00000
  Er5 Er 0.58408 0.04247 0.33551 1.00000
  Er6 Er 0.91592 0.70696 0.66449 1.00000
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