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Ti2AgF8

Alexandria ALEX

Alex-ID: agm005994612 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2AgF8
Alex-ID
agm005994612
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
176.56
ų
Cell a
3.9622
Å
Cell b
7.1731
Å
Cell c
7.1746
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AgF8
F
8.00 · 72.7%
Ag
1.00 · 9.1%
Ti
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-3.2137
eV/atom
Corrected total energy
-65.3565
eV
Raw total energy
-65.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.8879
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

TiF4 Ag

Computed at

2023-10-17 09:39:23.199021

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: agm005994612).

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 agm005994612
data_agm005994612
_cell_length_a     3.96220
_cell_length_b     7.17314
_cell_length_c     7.17457
_cell_angle_alpha  120.01915
_cell_angle_beta   90.00072
_cell_angle_gamma  90.00261
_cell_volume       176.55868
_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
  F1 F 0.25372 0.66670 0.33327 1.00000
  F2 F 0.74628 0.33330 0.66670 1.00000
  F3 F 0.75336 0.81299 0.18544 1.00000
  F4 F 0.24663 0.18551 0.37247 1.00000
  F5 F 0.24668 0.62761 0.81306 1.00000
  F6 F 0.24664 0.18702 0.81454 1.00000
  F7 F 0.75337 0.81448 0.62751 1.00000
  F8 F 0.75332 0.37239 0.18694 1.00000
  Ag1 Ag 0.00000 0.00000 0.99999 1.00000
  Ti1 Ti 0.24580 0.33332 0.66669 1.00000
  Ti2 Ti 0.75420 0.66668 0.33329 1.00000
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