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Dy7CoCl12

Alexandria ALEX

Alex-ID: agm005808794 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy7CoCl12
Alex-ID
agm005808794
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
582.76
ų
Cell a
8.8425
Å
Cell b
8.8425
Å
Cell c
8.8425
Å
α angle
106.55
°
β angle
106.55
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7CoCl12
Dy
7.00 · 35.0%
Co
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.2302
eV/atom
Corrected total energy
-98.9998
eV
Raw total energy
-98.9998
eV

Electronic Structure

Indirect band gap
0.4796
eV
Direct band gap
0.4965
eV
DOS at Fermi level
-0.1507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Dy6CoCl10 Dy DyCl3

Computed at

2023-07-15 16:10:43.065293

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: agm005808794).

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 agm005808794
data_agm005808794
_cell_length_a     8.84252
_cell_length_b     8.84252
_cell_length_c     8.84252
_cell_angle_alpha  106.54808
_cell_angle_beta   106.54808
_cell_angle_gamma  106.54808
_cell_volume       582.75591
_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 0.98352 0.69204 0.89615 1.00000
  Dy2 Dy 0.30796 0.10385 0.01648 1.00000
  Dy3 Dy 0.10385 0.01648 0.30796 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.89615 0.98352 0.69204 1.00000
  Dy6 Dy 0.69204 0.89615 0.98352 1.00000
  Dy7 Dy 0.01648 0.30796 0.10385 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92814 0.32408 0.78642 1.00000
  Cl2 Cl 0.67592 0.21358 0.07186 1.00000
  Cl3 Cl 0.46004 0.17292 0.37981 1.00000
  Cl4 Cl 0.82708 0.62019 0.53996 1.00000
  Cl5 Cl 0.21358 0.07186 0.67592 1.00000
  Cl6 Cl 0.62019 0.53996 0.82708 1.00000
  Cl7 Cl 0.37981 0.46004 0.17292 1.00000
  Cl8 Cl 0.78642 0.92814 0.32408 1.00000
  Cl9 Cl 0.17292 0.37981 0.46004 1.00000
  Cl10 Cl 0.53996 0.82708 0.62019 1.00000
  Cl11 Cl 0.32408 0.78642 0.92814 1.00000
  Cl12 Cl 0.07186 0.67592 0.21358 1.00000
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