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DyCrInCl6

Alexandria ALEX

Alex-ID: agm005100339 · Space group: C2 (#5)

Basic Information

Formula
DyCrInCl6
Alex-ID
agm005100339
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
281.54
ų
Cell a
6.6579
Å
Cell b
6.9672
Å
Cell c
7.1320
Å
α angle
92.99
°
β angle
91.56
°
γ angle
58.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCrInCl6
Dy
1.00 · 11.1%
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.9047
eV/atom
Corrected total energy
-41.6620
eV
Raw total energy
-41.6620
eV

Electronic Structure

Indirect band gap
0.6929
eV
Direct band gap
0.7213
eV
DOS at Fermi level
-0.2304
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cr2(InCl3)3 Dy2InCl7 CrCl3 Cr

Computed at

2022-08-12 14:14:15.975265

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: agm005100339).

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 agm005100339
data_agm005100339
_cell_length_a     6.65785
_cell_length_b     6.96720
_cell_length_c     7.13203
_cell_angle_alpha  92.99036
_cell_angle_beta   91.56332
_cell_angle_gamma  58.44806
_cell_volume       281.53881
_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 0.35370 0.32314 0.49997 1.00000
  Cr1 Cr 0.67261 0.66369 0.50001 1.00000
  In1 In 0.99234 0.00379 1.00000 1.00000
  Cl1 Cl 0.97785 0.38406 0.29690 1.00000
  Cl2 Cl 0.37976 0.98471 0.68464 1.00000
  Cl3 Cl 0.63294 0.36109 0.73936 1.00000
  Cl4 Cl 0.97789 0.63809 0.70309 1.00000
  Cl5 Cl 0.37977 0.63553 0.31534 1.00000
  Cl6 Cl 0.63291 0.00596 0.26060 1.00000
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