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DyIn2F9

Alexandria ALEX

Alex-ID: agm102020367 · Space group: P1 (#1)

Basic Information

Formula
DyIn2F9
Alex-ID
agm102020367
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.00
ų
Cell a
3.5488
Å
Cell b
7.8735
Å
Cell c
8.2601
Å
α angle
121.80
°
β angle
79.03
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn2F9
Dy
1.00 · 8.3%
In
2.00 · 16.7%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-3.2872
eV/atom
Corrected total energy
-62.3739
eV
Raw total energy
-62.3739
eV

Electronic Structure

Indirect band gap
3.4250
eV
Direct band gap
3.4538
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0970
μB

Additional Information

Prototype ID

AB2C9_589_spg1

Decomposition

DyInF6 InF3

Computed at

2025-05-19 14:25:17

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: agm102020367).

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 agm102020367
data_agm102020367
_cell_length_a     3.54878
_cell_length_b     7.87349
_cell_length_c     8.26005
_cell_angle_alpha  121.80486
_cell_angle_beta   79.02960
_cell_angle_gamma  89.67903
_cell_volume       191.00025
_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 0.77952 0.94362 0.92879 1.00000
  In1 In 0.88436 0.32819 0.73332 1.00000
  In2 In 0.13569 0.73615 0.25686 1.00000
  F1 F 0.45570 0.27622 0.57451 1.00000
  F2 F 0.85876 0.60960 0.76726 1.00000
  F3 F 0.27032 0.49857 0.95940 1.00000
  F4 F 0.36402 0.87140 0.74194 1.00000
  F5 F 0.61333 0.61802 0.30837 1.00000
  F6 F 0.67339 0.83677 0.16469 1.00000
  F7 F 0.19120 0.06624 0.12387 1.00000
  F8 F 0.98671 0.99644 0.52528 1.00000
  F9 F 0.78700 0.21877 0.91571 1.00000
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