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YIn2F6

Alexandria ALEX

Alex-ID: agm097765576 · Space group: Cm (#8)

Basic Information

Formula
YIn2F6
Alex-ID
agm097765576
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.15
ų
Cell a
4.4309
Å
Cell b
4.4311
Å
Cell c
9.6380
Å
α angle
88.84
°
β angle
91.13
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIn2F6
Y
1.00 · 11.1%
In
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-3.1523
eV/atom
Corrected total energy
-48.8962
eV
Raw total energy
-48.8962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1669_spg12

Decomposition

Y3InF10 InF2 In

Computed at

2025-04-06 23:16:36

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: agm097765576).

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 agm097765576
data_agm097765576
_cell_length_a     4.43094
_cell_length_b     4.43110
_cell_length_c     9.63795
_cell_angle_alpha  88.84027
_cell_angle_beta   91.13325
_cell_angle_gamma  90.23729
_cell_volume       189.15350
_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
  Y1 Y 0.66390 0.33563 0.73308 1.00000
  In1 In 0.67128 0.32928 0.18725 1.00000
  In2 In 0.23039 0.76989 0.42976 1.00000
  F1 F 0.66764 0.33198 0.95984 1.00000
  F2 F 0.62644 0.37341 0.50703 1.00000
  F3 F 0.66069 0.83778 0.72839 1.00000
  F4 F 0.17051 0.35325 0.23809 1.00000
  F5 F 0.16177 0.33875 0.72839 1.00000
  F6 F 0.64738 0.83004 0.23817 1.00000
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