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Dy6PC2Se3

Alexandria ALEX

Alex-ID: agm004604607 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy6PC2Se3
Alex-ID
agm004604607
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.95
ų
Cell a
3.8516
Å
Cell b
7.9936
Å
Cell c
8.8374
Å
α angle
105.07
°
β angle
102.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6PC2Se3
Dy
6.00 · 50.0%
P
1.00 · 8.3%
C
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.3671
eV/atom
Corrected total energy
-78.3576
eV
Raw total energy
-78.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy6PC2Se3

Computed at

2022-06-26 18:00:27.336088

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: agm004604607).

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 agm004604607
data_agm004604607
_cell_length_a     3.85155
_cell_length_b     7.99363
_cell_length_c     8.83737
_cell_angle_alpha  105.06611
_cell_angle_beta   102.58647
_cell_angle_gamma  90.00000
_cell_volume       255.95407
_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 0.33235 0.87955 0.66470 1.00000
  Dy2 Dy 0.67826 0.55848 0.35652 1.00000
  Dy3 Dy 0.66765 0.12045 0.33530 1.00000
  Dy4 Dy 0.01777 0.25087 0.03553 1.00000
  Dy5 Dy 0.98223 0.74913 0.96447 1.00000
  Dy6 Dy 0.32174 0.44152 0.64348 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  C1 C 0.83072 0.66351 0.66144 1.00000
  C2 C 0.16928 0.33649 0.33856 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83754 0.16791 0.67509 1.00000
  Se3 Se 0.16246 0.83209 0.32491 1.00000
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