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HEAS Data Platform · Materials Science Database

Cs2AgIF6

Alexandria ALEX

Alex-ID: agm077761150 · Space group: P-1 (#2)

Basic Information

Formula
Cs2AgIF6
Alex-ID
agm077761150
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.63
ų
Cell a
5.5245
Å
Cell b
7.4880
Å
Cell c
7.6650
Å
α angle
70.90
°
β angle
68.49
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AgIF6
Cs
2.00 · 20.0%
Ag
1.00 · 10.0%
I
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.1865
eV/atom
Corrected total energy
-36.5021
eV
Raw total energy
-36.5021
eV

Electronic Structure

Indirect band gap
2.8431
eV
Direct band gap
2.9276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2247_spg1

Decomposition

Cs2IF7 AgI CsF Ag

Computed at

2025-01-09 10:38:59

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: agm077761150).

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 agm077761150
data_agm077761150
_cell_length_a     5.52449
_cell_length_b     7.48805
_cell_length_c     7.66499
_cell_angle_alpha  70.90287
_cell_angle_beta   68.49381
_cell_angle_gamma  81.51746
_cell_volume       278.63370
_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
  Cs1 Cs 0.67131 0.17595 0.59109 1.00000
  Cs2 Cs 0.32869 0.82405 0.40891 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  F1 F 0.58653 0.55371 0.70334 1.00000
  F2 F 0.41347 0.44629 0.29666 1.00000
  F3 F 0.85467 0.95918 0.30322 1.00000
  F4 F 0.14533 0.04082 0.69678 1.00000
  F5 F 0.43531 0.22424 0.03901 1.00000
  F6 F 0.56469 0.77576 0.96099 1.00000
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