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Dy6C3Se2Cl

Alexandria ALEX

Alex-ID: agm004604635 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy6C3Se2Cl
Alex-ID
agm004604635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.61
ų
Cell a
3.7335
Å
Cell b
7.9045
Å
Cell c
8.7386
Å
α angle
107.57
°
β angle
102.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6C3Se2Cl
Dy
6.00 · 50.0%
C
3.00 · 25.0%
Se
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2186
eV/atom
Corrected total energy
-78.1526
eV
Raw total energy
-78.1526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy6C3Se2Cl

Computed at

2022-06-26 18:22:30.138930

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: agm004604635).

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 agm004604635
data_agm004604635
_cell_length_a     3.73355
_cell_length_b     7.90452
_cell_length_c     8.73861
_cell_angle_alpha  107.57109
_cell_angle_beta   102.33479
_cell_angle_gamma  90.00000
_cell_volume       239.60849
_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 0.32065 0.94412 0.64129 1.00000
  Dy2 Dy 0.65725 0.60836 0.31449 1.00000
  Dy3 Dy 0.67935 0.05588 0.35871 1.00000
  Dy4 Dy 0.98764 0.28310 0.97529 1.00000
  Dy5 Dy 0.01236 0.71690 0.02471 1.00000
  Dy6 Dy 0.34275 0.39164 0.68551 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.83367 0.16621 0.66734 1.00000
  C3 C 0.16633 0.83379 0.33266 1.00000
  Se1 Se 0.83664 0.67316 0.67328 1.00000
  Se2 Se 0.16336 0.32684 0.32672 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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