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Pm3Nd2Dy

Alexandria ALEX

Alex-ID: agm003408973 · Space group: Pnnm (#58)

Basic Information

Formula
Pm3Nd2Dy
Alex-ID
agm003408973
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
417.82
ų
Cell a
3.4334
Å
Cell b
6.7860
Å
Cell c
17.9328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Dy
Pm
6.00 · 50.0%
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-53.8286
eV
Raw total energy
-53.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
20.4533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1389_spg58

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2022-02-13 15:56:00.101984

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: agm003408973).

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 agm003408973
data_agm003408973
_cell_length_a     3.43345
_cell_length_b     6.78595
_cell_length_c     17.93276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.81914
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.74037 0.82110 1.00000
  Pm4 Pm 0.50000 0.25963 0.17890 1.00000
  Pm5 Pm 0.00000 0.24037 0.67890 1.00000
  Pm6 Pm 0.00000 0.75963 0.32110 1.00000
  Nd1 Nd 0.50000 0.76501 0.15030 1.00000
  Nd2 Nd 0.00000 0.26501 0.34970 1.00000
  Nd3 Nd 0.00000 0.73499 0.65030 1.00000
  Nd4 Nd 0.50000 0.23499 0.84970 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
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