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Dy(InCl2)4

Alexandria ALEX

Alex-ID: agm098142138 · Space group: P1 (#1)

Basic Information

Formula
Dy(InCl2)4
Alex-ID
agm098142138
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
528.17
ų
Cell a
7.2108
Å
Cell b
8.9055
Å
Cell c
10.0519
Å
α angle
124.81
°
β angle
94.30
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(InCl2)4
Dy
1.00 · 7.7%
In
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-1.5669
eV/atom
Corrected total energy
-46.0832
eV
Raw total energy
-46.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.3585
Total magnetisation
0.0405
μB

Additional Information

Prototype ID

AB4C8_898_spg1

Decomposition

InCl2 Dy(InCl2)3

Computed at

2025-06-21 00:33:08

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: agm098142138).

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 agm098142138
data_agm098142138
_cell_length_a     7.21082
_cell_length_b     8.90554
_cell_length_c     10.05195
_cell_angle_alpha  124.81477
_cell_angle_beta   94.30034
_cell_angle_gamma  89.11032
_cell_volume       528.16946
_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 0.46201 0.99894 0.00440 1.00000
  In1 In 0.95762 0.99992 0.00637 1.00000
  In2 In 0.29116 0.04884 0.52228 1.00000
  In3 In 0.94445 0.49926 0.00766 1.00000
  In4 In 0.98521 0.50279 0.51431 1.00000
  Cl1 Cl 0.67195 0.85323 0.75704 1.00000
  Cl2 Cl 0.70819 0.87003 0.12117 1.00000
  Cl3 Cl 0.96322 0.25124 0.59148 1.00000
  Cl4 Cl 0.70368 0.28411 0.14557 1.00000
  Cl5 Cl 0.22101 0.71811 0.88585 1.00000
  Cl6 Cl 0.12778 0.69867 0.31498 1.00000
  Cl7 Cl 0.21025 0.10969 0.87209 1.00000
  Cl8 Cl 0.25345 0.16517 0.25680 1.00000
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