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Dy7CCl12

Alexandria ALEX

Alex-ID: agm005807253 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy7CCl12
Alex-ID
agm005807253
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
514.45
ų
Cell a
8.5642
Å
Cell b
8.5642
Å
Cell c
8.5642
Å
α angle
107.59
°
β angle
107.59
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7CCl12
Dy
7.00 · 35.0%
C
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-2.2614
eV/atom
Corrected total energy
-101.7243
eV
Raw total energy
-101.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7064
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Dy7(CCl5)2 Dy DyCl3

Computed at

2023-07-15 14:34:42.458101

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: agm005807253).

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 agm005807253
data_agm005807253
_cell_length_a     8.56419
_cell_length_b     8.56419
_cell_length_c     8.56419
_cell_angle_alpha  107.59160
_cell_angle_beta   107.59161
_cell_angle_gamma  107.59159
_cell_volume       514.44814
_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 0.96861 0.68799 0.89315 1.00000
  Dy2 Dy 0.31201 0.10685 0.03139 1.00000
  Dy3 Dy 0.10685 0.03139 0.31201 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.89315 0.96861 0.68799 1.00000
  Dy6 Dy 0.68799 0.89315 0.96861 1.00000
  Dy7 Dy 0.03139 0.31201 0.10685 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92216 0.31230 0.77583 1.00000
  Cl2 Cl 0.68770 0.22417 0.07784 1.00000
  Cl3 Cl 0.46842 0.15667 0.38538 1.00000
  Cl4 Cl 0.84333 0.61462 0.53158 1.00000
  Cl5 Cl 0.22417 0.07784 0.68770 1.00000
  Cl6 Cl 0.61462 0.53158 0.84333 1.00000
  Cl7 Cl 0.38538 0.46842 0.15667 1.00000
  Cl8 Cl 0.77583 0.92216 0.31230 1.00000
  Cl9 Cl 0.15667 0.38538 0.46842 1.00000
  Cl10 Cl 0.53158 0.84333 0.61462 1.00000
  Cl11 Cl 0.31230 0.77583 0.92216 1.00000
  Cl12 Cl 0.07784 0.68770 0.22417 1.00000
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