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Cd2InF6

Alexandria ALEX

Alex-ID: agm097140440 · Space group: Cm (#8)

Basic Information

Formula
Cd2InF6
Alex-ID
agm097140440
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.62
ų
Cell a
4.2757
Å
Cell b
4.1117
Å
Cell c
9.5120
Å
α angle
77.98
°
β angle
77.70
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2InF6
Cd
2.00 · 22.2%
In
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-2.4263
eV/atom
Corrected total energy
-34.9769
eV
Raw total energy
-34.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2313_spg2

Decomposition

InF2 CdF2

Computed at

2025-04-06 21:48:29

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: agm097140440).

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 agm097140440
data_agm097140440
_cell_length_a     4.27575
_cell_length_b     4.11167
_cell_length_c     9.51204
_cell_angle_alpha  77.98036
_cell_angle_beta   77.70003
_cell_angle_gamma  90.08922
_cell_volume       159.62068
_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
  Cd1 Cd 0.25242 0.85577 0.12837 1.00000
  Cd2 Cd 0.62665 0.22200 0.38873 1.00000
  In1 In 0.44368 0.54623 0.75248 1.00000
  F1 F 0.32829 0.42692 0.98838 1.00000
  F2 F 0.56331 0.66236 0.51179 1.00000
  F3 F 0.46436 0.06821 0.70724 1.00000
  F4 F 0.71534 0.86600 0.20696 1.00000
  F5 F 0.94036 0.54568 0.75928 1.00000
  F6 F 0.16558 0.30682 0.30677 1.00000
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