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PmNdDy6

Alexandria ALEX

Alex-ID: agm005779866 · Space group: C2/m (#12)

Basic Information

Formula
PmNdDy6
Alex-ID
agm005779866
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.31
ų
Cell a
6.0975
Å
Cell b
6.0975
Å
Cell c
9.3930
Å
α angle
86.85
°
β angle
117.33
°
γ angle
112.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdDy6
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Dy
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3717
eV/atom
Formation energy
0.3678
eV/atom
Corrected total energy
-34.2027
eV
Raw total energy
-34.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.3455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

NdDy8 PmNdDy4 PmDy8

Computed at

2023-07-25 00:11:56.250941

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: agm005779866).

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 agm005779866
data_agm005779866
_cell_length_a     6.09751
_cell_length_b     6.09751
_cell_length_c     9.39302
_cell_angle_alpha  86.84907
_cell_angle_beta   117.32956
_cell_angle_gamma  112.17475
_cell_volume       284.31497
_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 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.36313 0.45822 0.30012 1.00000
  Dy2 Dy 0.84190 0.93699 0.30012 1.00000
  Dy3 Dy 0.15810 0.06301 0.69988 1.00000
  Dy4 Dy 0.63687 0.54178 0.69988 1.00000
  Dy5 Dy 0.70201 0.37387 0.07588 1.00000
  Dy6 Dy 0.29799 0.62613 0.92412 1.00000
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