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Pm3(NdDy)2

Alexandria ALEX

Alex-ID: agm008985665 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(NdDy)2
Alex-ID
agm008985665
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.09
ų
Cell a
8.1200
Å
Cell b
8.1200
Å
Cell c
8.8878
Å
α angle
68.58
°
β angle
68.58
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdDy)2
Pm
3.00 · 42.9%
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-32.8933
eV
Raw total energy
-32.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2024-05-10 04:49:44.983181

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: agm008985665).

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 agm008985665
data_agm008985665
_cell_length_a     8.12001
_cell_length_b     8.12001
_cell_length_c     8.88776
_cell_angle_alpha  68.58164
_cell_angle_beta   68.58164
_cell_angle_gamma  25.75474
_cell_volume       236.09306
_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 0.85636 0.85636 0.42721 1.00000
  Pm3 Pm 0.14364 0.14364 0.57279 1.00000
  Nd1 Nd 0.42658 0.42658 0.71670 1.00000
  Nd2 Nd 0.57342 0.57342 0.28330 1.00000
  Dy1 Dy 0.71412 0.71412 0.85929 1.00000
  Dy2 Dy 0.28588 0.28588 0.14071 1.00000
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