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Pm6Dy2Cd

Alexandria ALEX

Alex-ID: agm005680178 · Space group: C2/c (#15)

Basic Information

Formula
Pm6Dy2Cd
Alex-ID
agm005680178
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
584.56
ų
Cell a
8.5408
Å
Cell b
8.5408
Å
Cell c
8.9398
Å
α angle
87.44
°
β angle
87.44
°
γ angle
63.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy2Cd
Pm
12.00 · 66.7%
Dy
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-75.8586
eV
Raw total energy
-75.8586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.7751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2015_spg15

Decomposition

PmDyCd Pm3Dy5 Pm

Computed at

2023-07-14 10:57:34.816291

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: agm005680178).

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 agm005680178
data_agm005680178
_cell_length_a     8.54078
_cell_length_b     8.54078
_cell_length_c     8.93976
_cell_angle_alpha  87.44081
_cell_angle_beta   87.44081
_cell_angle_gamma  63.85147
_cell_volume       584.55964
_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 0.33756 0.46358 0.35766 1.00000
  Pm2 Pm 0.53642 0.66244 0.14234 1.00000
  Pm3 Pm 0.66244 0.53642 0.64234 1.00000
  Pm4 Pm 0.46358 0.33756 0.85766 1.00000
  Pm5 Pm 0.10858 0.60986 0.01397 1.00000
  Pm6 Pm 0.39014 0.89142 0.48603 1.00000
  Pm7 Pm 0.89142 0.39014 0.98603 1.00000
  Pm8 Pm 0.60986 0.10858 0.51397 1.00000
  Pm9 Pm 0.27985 0.89973 0.87279 1.00000
  Pm10 Pm 0.10027 0.72015 0.62721 1.00000
  Pm11 Pm 0.72015 0.10027 0.12721 1.00000
  Pm12 Pm 0.89973 0.27985 0.37279 1.00000
  Dy1 Dy 0.14103 0.29912 0.66024 1.00000
  Dy2 Dy 0.70088 0.85897 0.83976 1.00000
  Dy3 Dy 0.85897 0.70088 0.33976 1.00000
  Dy4 Dy 0.29912 0.14103 0.16024 1.00000
  Cd1 Cd 0.88655 0.11345 0.75000 1.00000
  Cd2 Cd 0.11345 0.88655 0.25000 1.00000
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