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Pm3Nd2Dy

Alexandria ALEX

Alex-ID: agm020348792 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3Nd2Dy
Alex-ID
agm020348792
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.44
ų
Cell a
8.1527
Å
Cell b
8.1527
Å
Cell c
5.1495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Dy
Pm
3.00 · 50.0%
Nd
2.00 · 33.3%
Dy
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-28.2964
eV
Raw total energy
-28.2964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
8.7618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1715_spg65

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2025-04-15 06:59:09

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: agm020348792).

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 agm020348792
data_agm020348792
_cell_length_a     8.15267
_cell_length_b     8.15267
_cell_length_c     5.14949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11399
_cell_volume       205.43668
_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 0.16558 0.83442 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.83442 0.16558 0.00000 1.00000
  Nd1 Nd 0.33400 0.66600 0.50000 1.00000
  Nd2 Nd 0.66600 0.33400 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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