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Pm2Nd4Dy

Alexandria ALEX

Alex-ID: agm045253085 · Space group: P3m1 (#156)

Basic Information

Formula
Pm2Nd4Dy
Alex-ID
agm045253085
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
242.12
ų
Cell a
3.6759
Å
Cell b
3.6759
Å
Cell c
20.6902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd4Dy
Pm
2.00 · 28.6%
Nd
4.00 · 57.1%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-33.0805
eV
Raw total energy
-33.0805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2025-04-18 16:55:16

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: agm045253085).

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 agm045253085
data_agm045253085
_cell_length_a     3.67592
_cell_length_b     3.67592
_cell_length_c     20.69018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.11825
_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 0.66667 0.33333 0.09520 1.00000
  Pm2 Pm 0.66667 0.33333 0.38246 1.00000
  Nd1 Nd 0.00000 0.00000 0.95155 1.00000
  Nd2 Nd 0.33333 0.66667 0.52624 1.00000
  Nd3 Nd 0.00000 0.00000 0.23972 1.00000
  Nd4 Nd 0.33333 0.66667 0.80647 1.00000
  Dy1 Dy 0.66667 0.33333 0.66635 1.00000
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