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Dy6Co2Te3Se

Alexandria ALEX

Alex-ID: agm050745091 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Co2Te3Se
Alex-ID
agm050745091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.52
ų
Cell a
9.8582
Å
Cell b
9.8582
Å
Cell c
8.4593
Å
α angle
69.08
°
β angle
69.08
°
γ angle
23.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Co2Te3Se
Dy
6.00 · 50.0%
Co
2.00 · 16.7%
Te
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.9951
eV/atom
Corrected total energy
-66.7265
eV
Raw total energy
-66.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
7.0475
Total magnetisation
-0.0130
μB

Additional Information

Prototype ID

AB2C3D6_157_spg12

Decomposition

Dy2Co2Se Dy6CoTe5 Dy5(CoTe)2 Dy2TeSe

Computed at

2024-11-09 16:03:43.759184

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: agm050745091).

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 agm050745091
data_agm050745091
_cell_length_a     9.85816
_cell_length_b     9.85816
_cell_length_c     8.45928
_cell_angle_alpha  69.08452
_cell_angle_beta   69.08452
_cell_angle_gamma  23.76935
_cell_volume       308.51643
_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 0.65949 0.65949 0.38806 1.00000
  Dy2 Dy 0.32490 0.32490 0.19468 1.00000
  Dy3 Dy 0.34051 0.34051 0.61194 1.00000
  Dy4 Dy 0.98214 0.98214 0.27882 1.00000
  Dy5 Dy 0.01786 0.01786 0.72118 1.00000
  Dy6 Dy 0.67510 0.67510 0.80532 1.00000
  Co1 Co 0.21090 0.21090 0.54867 1.00000
  Co2 Co 0.78910 0.78910 0.45133 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.15765 0.15765 0.11084 1.00000
  Te3 Te 0.84235 0.84235 0.88916 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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