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Dy6PSe5

Alexandria ALEX

Alex-ID: agm033253587 · Space group: C2/m (#12)

Basic Information

Formula
Dy6PSe5
Alex-ID
agm033253587
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.83
ų
Cell a
9.1147
Å
Cell b
9.1147
Å
Cell c
8.1552
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6PSe5
Dy
6.00 · 50.0%
P
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.7697
eV/atom
Corrected total energy
-71.7221
eV
Raw total energy
-71.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Dy6PSe5

Computed at

2025-01-16 01:09:58

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: agm033253587).

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 agm033253587
data_agm033253587
_cell_length_a     9.11473
_cell_length_b     9.11473
_cell_length_c     8.15519
_cell_angle_alpha  76.93924
_cell_angle_beta   103.06076
_cell_angle_gamma  154.29770
_cell_volume       285.83448
_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 0.34372 0.65628 0.92108 1.00000
  Dy2 Dy 0.66417 0.33583 0.57932 1.00000
  Dy3 Dy 0.65628 0.34372 0.07892 1.00000
  Dy4 Dy 0.00029 0.99971 0.23036 1.00000
  Dy5 Dy 0.99971 0.00029 0.76964 1.00000
  Dy6 Dy 0.33583 0.66417 0.42068 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.83166 0.16834 0.66659 1.00000
  Se2 Se 0.16834 0.83166 0.33341 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.83027 0.16973 0.16606 1.00000
  Se5 Se 0.16973 0.83027 0.83394 1.00000
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