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Pm5DySe6

Alexandria ALEX

Alex-ID: agm032125547 · Space group: C2/m (#12)

Basic Information

Formula
Pm5DySe6
Alex-ID
agm032125547
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.28
ų
Cell a
9.3528
Å
Cell b
9.3528
Å
Cell c
8.2714
Å
α angle
77.00
°
β angle
103.00
°
γ angle
153.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5DySe6
Pm
5.00 · 41.7%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.8202
eV/atom
Corrected total energy
-71.1426
eV
Raw total energy
-71.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
6.1618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pm3DySe4 PmSe

Computed at

2025-01-07 00:36:07

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: agm032125547).

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 agm032125547
data_agm032125547
_cell_length_a     9.35284
_cell_length_b     9.35284
_cell_length_c     8.27139
_cell_angle_alpha  76.99693
_cell_angle_beta   103.00307
_cell_angle_gamma  153.93880
_cell_volume       309.28238
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.17023 0.82977 0.83387 1.00000
  Pm3 Pm 0.82977 0.17023 0.16613 1.00000
  Pm4 Pm 0.16884 0.83116 0.33557 1.00000
  Pm5 Pm 0.83116 0.16884 0.66443 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66228 0.33772 0.08085 1.00000
  Se2 Se 0.33444 0.66556 0.41716 1.00000
  Se3 Se 0.33772 0.66228 0.91915 1.00000
  Se4 Se 0.00071 0.99929 0.75808 1.00000
  Se5 Se 0.99929 0.00071 0.24192 1.00000
  Se6 Se 0.66556 0.33444 0.58284 1.00000
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