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Pm3Dy8Er3

Alexandria ALEX

Alex-ID: agm005694529 · Space group: Immm (#71)

Basic Information

Formula
Pm3Dy8Er3
Alex-ID
agm005694529
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.86
ų
Cell a
5.6329
Å
Cell b
9.6373
Å
Cell c
9.6369
Å
α angle
101.78
°
β angle
73.01
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy8Er3
Pm
3.00 · 21.4%
Dy
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
0.1092
eV/atom
Corrected total energy
-63.2421
eV
Raw total energy
-63.2421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
21.4770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Dy7Er2 Pm2Dy7 Pm2Dy5Er2

Computed at

2023-06-29 11:01:24.056823

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: agm005694529).

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 agm005694529
data_agm005694529
_cell_length_a     5.63290
_cell_length_b     9.63727
_cell_length_c     9.63691
_cell_angle_alpha  101.78053
_cell_angle_beta   73.00891
_cell_angle_gamma  73.00910
_cell_volume       453.86185
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81804 0.18195 1.00000
  Pm3 Pm 1.00000 0.18196 0.81805 1.00000
  Dy1 Dy 0.65987 0.11917 0.56081 1.00000
  Dy2 Dy 0.34013 0.88083 0.43919 1.00000
  Dy3 Dy 0.65987 0.56080 0.11918 1.00000
  Dy4 Dy 0.34013 0.43920 0.88082 1.00000
  Dy5 Dy 0.84155 0.76128 0.55589 1.00000
  Dy6 Dy 0.15845 0.23872 0.44411 1.00000
  Dy7 Dy 0.84154 0.55589 0.76128 1.00000
  Dy8 Dy 0.15846 0.44411 0.23872 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79615 0.20387 0.20387 1.00000
  Er3 Er 0.20385 0.79613 0.79613 1.00000
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