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Dy7CI12

Alexandria ALEX

Alex-ID: agm005807199 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy7CI12
Alex-ID
agm005807199
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
715.33
ų
Cell a
9.5907
Å
Cell b
9.5907
Å
Cell c
9.5907
Å
α angle
107.93
°
β angle
107.93
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7CI12
Dy
7.00 · 35.0%
C
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.1968
eV/atom
Corrected total energy
-83.9875
eV
Raw total energy
-83.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8283
Total magnetisation
1.2917
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Dy4CI5 Dy DyI3

Computed at

2023-07-15 14:50:17.823081

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: agm005807199).

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 agm005807199
data_agm005807199
_cell_length_a     9.59074
_cell_length_b     9.59074
_cell_length_c     9.59074
_cell_angle_alpha  107.92556
_cell_angle_beta   107.92556
_cell_angle_gamma  107.92556
_cell_volume       715.32732
_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 0.96815 0.71464 0.90320 1.00000
  Dy2 Dy 0.28536 0.09680 0.03185 1.00000
  Dy3 Dy 0.09680 0.03185 0.28536 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.90320 0.96815 0.71464 1.00000
  Dy6 Dy 0.71464 0.90320 0.96815 1.00000
  Dy7 Dy 0.03185 0.28536 0.09680 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92194 0.30996 0.77402 1.00000
  I2 I 0.69004 0.22598 0.07806 1.00000
  I3 I 0.46676 0.15096 0.38705 1.00000
  I4 I 0.84904 0.61295 0.53324 1.00000
  I5 I 0.22598 0.07806 0.69004 1.00000
  I6 I 0.61295 0.53324 0.84904 1.00000
  I7 I 0.38705 0.46676 0.15096 1.00000
  I8 I 0.77402 0.92194 0.30996 1.00000
  I9 I 0.15096 0.38705 0.46676 1.00000
  I10 I 0.53324 0.84904 0.61295 1.00000
  I11 I 0.30996 0.77402 0.92194 1.00000
  I12 I 0.07806 0.69004 0.22598 1.00000
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