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Pm5NdDy6

Alexandria ALEX

Alex-ID: agm006118832 · Space group: Immm (#71)

Basic Information

Formula
Pm5NdDy6
Alex-ID
agm006118832
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.91
ų
Cell a
5.1004
Å
Cell b
10.1291
Å
Cell c
9.5176
Å
α angle
122.15
°
β angle
105.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdDy6
Dy
6.00 · 50.0%
Nd
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-55.9545
eV
Raw total energy
-55.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm3Dy5 Pm3NdDy4 Pm

Computed at

2023-09-02 08:47:50.628525

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: agm006118832).

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 agm006118832
data_agm006118832
_cell_length_a     5.10044
_cell_length_b     10.12913
_cell_length_c     9.51755
_cell_angle_alpha  122.15259
_cell_angle_beta   105.54045
_cell_angle_gamma  89.99082
_cell_volume       394.91451
_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
  Dy1 Dy 0.83320 0.58302 0.66644 1.00000
  Dy2 Dy 0.83318 0.08343 0.66643 1.00000
  Dy3 Dy 0.50001 0.74964 0.00001 1.00000
  Dy4 Dy 0.49999 0.25036 0.99999 1.00000
  Dy5 Dy 0.16682 0.91657 0.33357 1.00000
  Dy6 Dy 0.16680 0.41698 0.33356 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66694 0.16692 0.33385 1.00000
  Pm2 Pm 0.33336 0.33335 0.66672 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66664 0.66665 0.33328 1.00000
  Pm5 Pm 0.33306 0.83308 0.66615 1.00000
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