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Pm4Nd3Dy2

Alexandria ALEX

Alex-ID: agm003333477 · Space group: P3m1 (#156)

Basic Information

Formula
Pm4Nd3Dy2
Alex-ID
agm003333477
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
310.30
ų
Cell a
3.6378
Å
Cell b
3.6378
Å
Cell c
27.0748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Dy2
Pm
4.00 · 44.4%
Nd
3.00 · 33.3%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-41.9012
eV
Raw total energy
-41.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5370
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2022-02-02 02:02:25.180881

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: agm003333477).

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 agm003333477
data_agm003333477
_cell_length_a     3.63783
_cell_length_b     3.63783
_cell_length_c     27.07485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       310.29920
_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 0.54322 1.00000
  Pm2 Pm 0.66667 0.33333 0.43428 1.00000
  Pm3 Pm 0.66667 0.33333 0.21308 1.00000
  Pm4 Pm 0.00000 0.00000 0.76728 1.00000
  Nd1 Nd 0.00000 0.00000 0.98314 1.00000
  Nd2 Nd 0.00000 0.00000 0.32048 1.00000
  Nd3 Nd 0.66667 0.33333 0.65493 1.00000
  Dy1 Dy 0.66667 0.33333 0.08785 1.00000
  Dy2 Dy 0.66667 0.33333 0.87289 1.00000
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