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Pm3Dy5

Alexandria ALEX

Alex-ID: agm010197095 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Dy5
Alex-ID
agm010197095
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
519.76
ų
Cell a
7.1692
Å
Cell b
7.1692
Å
Cell c
10.1127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy5
Pm
6.00 · 37.5%
Dy
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-74.2732
eV
Raw total energy
-74.2732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Pm3Dy5

Computed at

2024-05-15 08:15:45.630633

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: agm010197095).

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 agm010197095
data_agm010197095
_cell_length_a     7.16915
_cell_length_b     7.16915
_cell_length_c     10.11272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98497
_cell_volume       519.76063
_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 0.99856 0.99856 0.50000 1.00000
  Pm2 Pm 0.50099 0.99873 0.50000 1.00000
  Pm3 Pm 0.25006 0.25006 0.75115 1.00000
  Pm4 Pm 0.25006 0.25006 0.24885 1.00000
  Pm5 Pm 0.99873 0.50099 0.50000 1.00000
  Pm6 Pm 0.50086 0.50086 0.00000 1.00000
  Dy1 Dy 0.99915 0.99915 0.00000 1.00000
  Dy2 Dy 0.50132 0.99904 0.00000 1.00000
  Dy3 Dy 0.75001 0.25001 0.75190 1.00000
  Dy4 Dy 0.75001 0.25001 0.24810 1.00000
  Dy5 Dy 0.99904 0.50132 0.00000 1.00000
  Dy6 Dy 0.50118 0.50118 0.50000 1.00000
  Dy7 Dy 0.75001 0.75001 0.75226 1.00000
  Dy8 Dy 0.75001 0.75001 0.24774 1.00000
  Dy9 Dy 0.25001 0.75001 0.75190 1.00000
  Dy10 Dy 0.25001 0.75001 0.24810 1.00000
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