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PmDy4Cd3

Alexandria ALEX

Alex-ID: agm005936637 · Space group: R-3m (#166)

Basic Information

Formula
PmDy4Cd3
Alex-ID
agm005936637
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.79
ų
Cell a
5.3446
Å
Cell b
5.3446
Å
Cell c
9.5584
Å
α angle
73.77
°
β angle
73.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy4Cd3
Cd
3.00 · 37.5%
Dy
4.00 · 50.0%
Pm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-27.2012
eV
Raw total energy
-27.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4800
Total magnetisation
0.9454
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

PmDyCd Dy3Cd2

Computed at

2023-09-19 22:51:23.461895

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: agm005936637).

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 agm005936637
data_agm005936637
_cell_length_a     5.34457
_cell_length_b     5.34456
_cell_length_c     9.55838
_cell_angle_alpha  73.76516
_cell_angle_beta   73.76516
_cell_angle_gamma  60.00000
_cell_volume       223.79019
_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
  Cd1 Cd 0.25855 0.25855 0.22435 1.00000
  Cd2 Cd 0.74145 0.74145 0.77565 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.86960 0.86960 0.39120 1.00000
  Dy2 Dy 0.38675 0.38675 0.83975 1.00000
  Dy3 Dy 0.13040 0.13040 0.60880 1.00000
  Dy4 Dy 0.61325 0.61325 0.16025 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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