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DyIn4I7

Alexandria ALEX

Alex-ID: agm006069682 · Space group: C2/m (#12)

Basic Information

Formula
DyIn4I7
Alex-ID
agm006069682
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
533.20
ų
Cell a
5.8763
Å
Cell b
8.4259
Å
Cell c
12.2666
Å
α angle
114.50
°
β angle
103.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn4I7
Dy
1.00 · 8.3%
In
4.00 · 33.3%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.7151
eV/atom
Corrected total energy
-35.1145
eV
Raw total energy
-35.1145
eV

Electronic Structure

Indirect band gap
2.0719
eV
Direct band gap
2.1985
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_178_spg12

Decomposition

InI DyI3

Computed at

2023-08-13 10:24:46.904337

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: agm006069682).

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 agm006069682
data_agm006069682
_cell_length_a     5.87630
_cell_length_b     8.42592
_cell_length_c     12.26664
_cell_angle_alpha  114.49759
_cell_angle_beta   103.85841
_cell_angle_gamma  90.00001
_cell_volume       533.19590
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.42024 0.48028 0.84048 1.00000
  In2 In 0.57976 0.51972 0.15952 1.00000
  In3 In 0.31301 0.89574 0.62602 1.00000
  In4 In 0.68699 0.10426 0.37398 1.00000
  I1 I 0.11473 0.34664 0.22946 1.00000
  I2 I 0.88527 0.65336 0.77054 1.00000
  I3 I 0.91696 0.19030 0.83393 1.00000
  I4 I 0.08304 0.80970 0.16607 1.00000
  I5 I 0.72408 0.77504 0.44815 1.00000
  I6 I 0.50000 0.00000 0.00000 1.00000
  I7 I 0.27592 0.22496 0.55185 1.00000
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